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

C43H66BCl3N12O8 — CID 159908764

IUPAC2-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
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(C)C)c1[N+](=O)[O-].CC(C)c1nccc(N(C)C)c1N.CN(C)c1ccnc(Cl)c1[N+](=O)[O-].CNC.O=[N+]([O-])c1c(Cl)ccnc1Cl.[H][H]
InChIInChI=1S/C10H13N3O2.C10H17N3.C9H17BO2.C7H8ClN3O2.C5H2Cl2N2O2.C2H7N.H2/c1-7(2)9-10(13(14)15)8(12(3)4)5-6-11-9;1-7(2)10-9(11)8(13(3)4)5-6-12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-10(2)5-3-4-9-7(8)6(5)11(12)13;6-3-1-2-8-5(7)4(3)9(10)11;1-3-2;/h5-6H,1H2,2-4H3;5-7H,11H2,1-4H3;1H2,2-6H3;3-4H,1-2H3;1-2H;3H,1-2H3;1H
InChIKeyNWXITWSEBNCVJY-UHFFFAOYSA-N
MW996.25 g/mol
LogP10.22
Rot. Bonds9

About 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

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 (PubChem CID 159908764) has the molecular formula C43H66BCl3N12O8 and a molecular weight of 996.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159908764
Molecular FormulaC43H66BCl3N12O8
Molecular Weight996.25 g/mol
Exact Mass994.43
IUPAC Name2-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
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(C)C)c1[N+](=O)[O-].CC(C)c1nccc(N(C)C)c1N.CN(C)c1ccnc(Cl)c1[N+](=O)[O-].CNC.O=[N+]([O-])c1c(Cl)ccnc1Cl.[H][H]
InChIInChI=1S/C10H13N3O2.C10H17N3.C9H17BO2.C7H8ClN3O2.C5H2Cl2N2O2.C2H7N.H2/c1-7(2)9-10(13(14)15)8(12(3)4)5-6-11-9;1-7(2)10-9(11)8(13(3)4)5-6-12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-10(2)5-3-4-9-7(8)6(5)11(12)13;6-3-1-2-8-5(7)4(3)9(10)11;1-3-2;/h5-6H,1H2,2-4H3;5-7H,11H2,1-4H3;1H2,2-6H3;3-4H,1-2H3;1-2H;3H,1-2H3;1H
InChIKeyNWXITWSEBNCVJY-UHFFFAOYSA-N
XLogP10.22
TPSA247.21 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.25
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 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 with MolForge

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Related Compounds

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
4-chloro-N,N-dimethyl-3-nitropyridin-2-amine;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;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 157877001
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
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
4-chloro-N,N-dimethyl-3-nitropyridin-2-amine;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;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 163480739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(C)C)c1[N+](=O)[O-].CC(C)c1nccc(N(C)C)c1N.CN(C)c1ccnc(Cl)c1[N+](=O)[O-].CNC.O=[N+]([O-])c1c(Cl)ccnc1Cl.[H][H].
What is the InChIKey of 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?
The InChIKey is NWXITWSEBNCVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.C10H17N3.C9H17BO2.C7H8ClN3O2.C5H2Cl2N2O2.C2H7N.H2/c1-7(2)9-10(13(14)15)8(12(3)4)5-6-11-9;1-7(2)10-9(11)8(13(3)4)5-6-12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-10(2)5-3-4-9-7(8)6(5)11(12)13;6-3-1-2-8-5(7)4(3)9(10)11;1-3-2;/h5-6H,1H2,2-4H3;5-7H,11H2,1-4H3;1H2,2-6H3;3-4H,1-2H3;1-2H;3H,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 996.25 g/mol, XLogP of 10.22, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159908764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).