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

C39H50BClN12O7 — CID 161327147

IUPAC4-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
SMILESC.C.CC1(C)OB(c2ccncc2)OC1(C)C.CO.Nc1nccc(-c2ccncc2)c1N.Nc1nccc(-c2ccncc2)c1[N+](=O)[O-].Nc1nccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H16BNO2.C10H8N4O2.C10H10N4.C5H4ClN3O2.CH4O.2CH4/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;11-10-9(14(15)16)8(3-6-13-10)7-1-4-12-5-2-7;11-9-8(3-6-14-10(9)12)7-1-4-13-5-2-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2;;/h5-8H,1-4H3;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-2H,(H2,7,8);2H,1H3;2*1H4
InChIKeyVKXMUNDLZRKTBK-UHFFFAOYSA-N
MW845.17 g/mol
LogP6.43
Rot. Bonds5

About 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

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 (PubChem CID 161327147) has the molecular formula C39H50BClN12O7 and a molecular weight of 845.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID161327147
Molecular FormulaC39H50BClN12O7
Molecular Weight845.17 g/mol
Exact Mass844.37
IUPAC Name4-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
SMILESC.C.CC1(C)OB(c2ccncc2)OC1(C)C.CO.Nc1nccc(-c2ccncc2)c1N.Nc1nccc(-c2ccncc2)c1[N+](=O)[O-].Nc1nccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H16BNO2.C10H8N4O2.C10H10N4.C5H4ClN3O2.CH4O.2CH4/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;11-10-9(14(15)16)8(3-6-13-10)7-1-4-12-5-2-7;11-9-8(3-6-14-10(9)12)7-1-4-13-5-2-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2;;/h5-8H,1-4H3;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-2H,(H2,7,8);2H,1H3;2*1H4
InChIKeyVKXMUNDLZRKTBK-UHFFFAOYSA-N
XLogP6.43
TPSA306.39 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.17
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
3-(5-Chloro-2-pyridin-3-yl-4-pyridinyl)-5-nitropyridin-2-amine;3-(5-chloro-2-pyridin-3-yl-4-pyridinyl)pyridine-2,5-diamine;dichlorotin;ethanol
CID 157776821
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
4-Chloro-3-nitropyridin-2-amine;dichloropalladium;methanol;3-nitro-4-pyridin-2-ylpyridin-2-amine;4-pyridin-2-ylpyridine-2,3-diamine;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)
CID 157928566
4-Chloro-3-nitropyridin-2-amine;dichloropalladium;methane;methanol;3-nitro-4-pyridin-2-ylpyridin-2-amine;4-pyridin-2-ylpyridine-2,3-diamine;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)
CID 158234250
4-Chloro-3-nitropyridin-2-amine;dichloropalladium;methane;methanol;3-nitro-4-pyridin-2-ylpyridin-2-amine;4-pyridin-2-ylpyridine-2,3-diamine;tributyl(pyridin-2-yl)-lambda5-stibane;bis(triphenylphosphane)
CID 159070144
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1(C)OB(c2ccncc2)OC1(C)C.CO.Nc1nccc(-c2ccncc2)c1N.Nc1nccc(-c2ccncc2)c1[N+](=O)[O-].Nc1nccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is VKXMUNDLZRKTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2.C10H8N4O2.C10H10N4.C5H4ClN3O2.CH4O.2CH4/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;11-10-9(14(15)16)8(3-6-13-10)7-1-4-12-5-2-7;11-9-8(3-6-14-10(9)12)7-1-4-13-5-2-7;6-3-1-2-8-5(7)4(3)9(10)11;1-2;;/h5-8H,1-4H3;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-2H,(H2,7,8);2H,1H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 845.17 g/mol, XLogP of 6.43, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161327147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).