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

C60H95B2ClN6O11 — CID 158793729

IUPACbut-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
SMILESC#CCCO.C=C(C)c1nccc(Cl)c1[N+](=O)[O-].C=C(CCC)B1OC(C)(C)C(C)(C)O1.C=C(CCC)c1ccnc(C(=C)C)c1[N+](=O)[O-].C=C(CCO)B1OC(C)(C)C(C)(C)O1.CCCC(C)c1ccnc(C(C)C)c1N.CO
InChIInChI=1S/C13H16N2O2.C13H22N2.C11H21BO2.C10H19BO3.C8H7ClN2O2.C4H6O.CH4O/c1-5-6-10(4)11-7-8-14-12(9(2)3)13(11)15(16)17;1-5-6-10(4)11-7-8-15-13(9(2)3)12(11)14;1-7-8-9(2)12-13-10(3,4)11(5,6)14-12;1-8(6-7-12)11-13-9(2,3)10(4,5)14-11;1-5(2)7-8(11(12)13)6(9)3-4-10-7;1-2-3-4-5;1-2/h7-8H,2,4-6H2,1,3H3;7-10H,5-6,14H2,1-4H3;2,7-8H2,1,3-6H3;12H,1,6-7H2,2-5H3;3-4H,1H2,2H3;1,5H,3-4H2;2H,1H3
InChIKeyISPHVBJOCOMKOF-UHFFFAOYSA-N
MW1133.53 g/mol
LogP14.34
Rot. Bonds18

About 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

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 (PubChem CID 158793729) has the molecular formula C60H95B2ClN6O11 and a molecular weight of 1133.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID158793729
Molecular FormulaC60H95B2ClN6O11
Molecular Weight1133.53 g/mol
Exact Mass1132.69
IUPAC Namebut-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
SMILESC#CCCO.C=C(C)c1nccc(Cl)c1[N+](=O)[O-].C=C(CCC)B1OC(C)(C)C(C)(C)O1.C=C(CCC)c1ccnc(C(=C)C)c1[N+](=O)[O-].C=C(CCO)B1OC(C)(C)C(C)(C)O1.CCCC(C)c1ccnc(C(C)C)c1N.CO
InChIInChI=1S/C13H16N2O2.C13H22N2.C11H21BO2.C10H19BO3.C8H7ClN2O2.C4H6O.CH4O/c1-5-6-10(4)11-7-8-14-12(9(2)3)13(11)15(16)17;1-5-6-10(4)11-7-8-15-13(9(2)3)12(11)14;1-7-8-9(2)12-13-10(3,4)11(5,6)14-12;1-8(6-7-12)11-13-9(2,3)10(4,5)14-11;1-5(2)7-8(11(12)13)6(9)3-4-10-7;1-2-3-4-5;1-2/h7-8H,2,4-6H2,1,3H3;7-10H,5-6,14H2,1-4H3;2,7-8H2,1,3-6H3;12H,1,6-7H2,2-5H3;3-4H,1H2,2H3;1,5H,3-4H2;2H,1H3
InChIKeyISPHVBJOCOMKOF-UHFFFAOYSA-N
XLogP14.34
TPSA248.58 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.53
LogP ≤ 514.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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
CID 157997057
CID 157997057
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCCO.C=C(C)c1nccc(Cl)c1[N+](=O)[O-].C=C(CCC)B1OC(C)(C)C(C)(C)O1.C=C(CCC)c1ccnc(C(=C)C)c1[N+](=O)[O-].C=C(CCO)B1OC(C)(C)C(C)(C)O1.CCCC(C)c1ccnc(C(C)C)c1N.CO.
What is the InChIKey of 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?
The InChIKey is ISPHVBJOCOMKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C13H22N2.C11H21BO2.C10H19BO3.C8H7ClN2O2.C4H6O.CH4O/c1-5-6-10(4)11-7-8-14-12(9(2)3)13(11)15(16)17;1-5-6-10(4)11-7-8-15-13(9(2)3)12(11)14;1-7-8-9(2)12-13-10(3,4)11(5,6)14-12;1-8(6-7-12)11-13-9(2,3)10(4,5)14-11;1-5(2)7-8(11(12)13)6(9)3-4-10-7;1-2-3-4-5;1-2/h7-8H,2,4-6H2,1,3H3;7-10H,5-6,14H2,1-4H3;2,7-8H2,1,3-6H3;12H,1,6-7H2,2-5H3;3-4H,1H2,2H3;1,5H,3-4H2;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1133.53 g/mol, XLogP of 14.34, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158793729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).