4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C57H83B2Cl3N8O11 — CID 157337990

IUPAC4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(/C=C/CC)c1[N+](=O)[O-].C=C(C)c1nccc(Cl)c1[N+](=O)[O-].CC/C=C/B1OC(C)(C)C(C)(C)O1.CCCCc1ccnc(C(C)C)c1N.CO.O=[N+]([O-])c1c(Cl)ccnc1Cl
InChIInChI=1S/C12H14N2O2.C12H20N2.C10H19BO2.C9H17BO2.C8H7ClN2O2.C5H2Cl2N2O2.CH4O/c1-4-5-6-10-7-8-13-11(9(2)3)12(10)14(15)16;1-4-5-6-10-7-8-14-12(9(2)3)11(10)13;1-6-7-8-11-12-9(2,3)10(4,5)13-11;1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-8(11(12)13)6(9)3-4-10-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2/h5-8H,2,4H2,1,3H3;7-9H,4-6,13H2,1-3H3;7-8H,6H2,1-5H3;1H2,2-6H3;3-4H,1H2,2H3;1-2H;2H,1H3/b6-5+;;8-7+;;;;
InChIKeyBGBIUFXZFCGDAK-POEBXQSESA-N
MW1184.32 g/mol
LogP15.94
Rot. Bonds14

About 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 157337990) has the molecular formula C57H83B2Cl3N8O11 and a molecular weight of 1184.32 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID157337990
Molecular FormulaC57H83B2Cl3N8O11
Molecular Weight1184.32 g/mol
Exact Mass1182.54
IUPAC Name4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(/C=C/CC)c1[N+](=O)[O-].C=C(C)c1nccc(Cl)c1[N+](=O)[O-].CC/C=C/B1OC(C)(C)C(C)(C)O1.CCCCc1ccnc(C(C)C)c1N.CO.O=[N+]([O-])c1c(Cl)ccnc1Cl
InChIInChI=1S/C12H14N2O2.C12H20N2.C10H19BO2.C9H17BO2.C8H7ClN2O2.C5H2Cl2N2O2.CH4O/c1-4-5-6-10-7-8-13-11(9(2)3)12(10)14(15)16;1-4-5-6-10-7-8-14-12(9(2)3)11(10)13;1-6-7-8-11-12-9(2,3)10(4,5)13-11;1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-8(11(12)13)6(9)3-4-10-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2/h5-8H,2,4H2,1,3H3;7-9H,4-6,13H2,1-3H3;7-8H,6H2,1-5H3;1H2,2-6H3;3-4H,1H2,2H3;1-2H;2H,1H3/b6-5+;;8-7+;;;;
InChIKeyBGBIUFXZFCGDAK-POEBXQSESA-N
XLogP15.94
TPSA264.15 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.32
LogP ≤ 515.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

CID 157997057
CID 157997057
2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 158219380
2-Chloro-3-nitropyridin-4-amine;methane;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
CID 158726621
But-3-yn-1-ol;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;methanol;3-nitro-4-pent-1-en-2-yl-2-prop-1-en-2-ylpyridine;4-pentan-2-yl-2-propan-2-ylpyridin-3-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-ol;4,4,5,5-tetramethyl-2-pent-1-en-2-yl-1,3,2-dioxaborolane
CID 158793729
4-Chloro-3-nitropyridin-2-amine;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159315037
2-chloro-N,N-dimethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-dimethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-dimethyl-2-propan-2-ylpyridine-3,4-diamine;N-methylmethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 159908764
4-Chloro-3-nitropyridin-2-amine;methane;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160311140
2-(4-Chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160800811
4-Chloro-3-nitropyridin-2-amine;methane;methanol;3-nitro-4-pyridin-4-ylpyridin-2-amine;4-pyridin-4-ylpyridine-2,3-diamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 161327147
2-Chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
CID 161335052
2-Chloro-3-methyl-5-nitropyridine;2-ethenyl-3-methyl-5-nitropyridine;6-ethyl-5-methylpyridin-3-amine;2,4,6-tris(ethenyl)-1,3,5,2,4,6-trioxatriborinane
CID 161747584

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 157337990) is 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(/C=C/CC)c1[N+](=O)[O-].C=C(C)c1nccc(Cl)c1[N+](=O)[O-].CC/C=C/B1OC(C)(C)C(C)(C)O1.CCCCc1ccnc(C(C)C)c1N.CO.O=[N+]([O-])c1c(Cl)ccnc1Cl.
What is the InChIKey of 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is BGBIUFXZFCGDAK-POEBXQSESA-N. The full InChI is InChI=1S/C12H14N2O2.C12H20N2.C10H19BO2.C9H17BO2.C8H7ClN2O2.C5H2Cl2N2O2.CH4O/c1-4-5-6-10-7-8-13-11(9(2)3)12(10)14(15)16;1-4-5-6-10-7-8-14-12(9(2)3)11(10)13;1-6-7-8-11-12-9(2,3)10(4,5)13-11;1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-8(11(12)13)6(9)3-4-10-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2/h5-8H,2,4H2,1,3H3;7-9H,4-6,13H2,1-3H3;7-8H,6H2,1-5H3;1H2,2-6H3;3-4H,1H2,2H3;1-2H;2H,1H3/b6-5+;;8-7+;;;;.
What are the key properties of 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 1184.32 g/mol, XLogP of 15.94, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 157337990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).