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

C32H36BClN12O7 — CID 158726621

IUPAC2-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
SMILESC.CO.Nc1ccnc(-c2ccncc2)c1N.Nc1ccnc(-c2ccncc2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1ccncc1
InChIInChI=1S/C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.CH4O.CH4/c11-8-3-6-13-9(10(8)14(15)16)7-1-4-12-5-2-7;11-8-3-6-14-10(9(8)12)7-1-4-13-5-2-7;8-6(9)5-1-3-7-4-2-5;6-5-4(9(10)11)3(7)1-2-8-5;1-2;/h1-6H,(H2,11,13);1-6H,12H2,(H2,11,14);1-4,8-9H;1-2H,(H2,7,8);2H,1H3;1H4
InChIKeyIKOSBWMCZPYKCE-UHFFFAOYSA-N
MW746.98 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 158726621) has the molecular formula C32H36BClN12O7 and a molecular weight of 746.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158726621
Molecular FormulaC32H36BClN12O7
Molecular Weight746.98 g/mol
Exact Mass746.26
IUPAC Name2-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
SMILESC.CO.Nc1ccnc(-c2ccncc2)c1N.Nc1ccnc(-c2ccncc2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1ccncc1
InChIInChI=1S/C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.CH4O.CH4/c11-8-3-6-13-9(10(8)14(15)16)7-1-4-12-5-2-7;11-8-3-6-14-10(9(8)12)7-1-4-13-5-2-7;8-6(9)5-1-3-7-4-2-5;6-5-4(9(10)11)3(7)1-2-8-5;1-2;/h1-6H,(H2,11,13);1-6H,12H2,(H2,11,14);1-4,8-9H;1-2H,(H2,7,8);2H,1H3;1H4
InChIKeyIKOSBWMCZPYKCE-UHFFFAOYSA-N
XLogP3.17
TPSA328.39 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 53.17
H-Bond Donors ≤ 57
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'}

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Related Compounds

3-Chloro-2-methylpyridine;3-chloro-4-methylpyridine;5-chloro-2-methylpyridine;2,5-dimethylpyridine;2-methyl-3-nitropyridine;2-methyl-5-nitropyridine;4-methyl-3-nitropyridine;2-methylpyridine;4-methylpyridine;2-methyl-3-(trifluoromethyl)pyridine;4-methyl-3-(trifluoromethyl)pyridine
CID 159955373
2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
CID 157102788
2-Chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
CID 157142554
2-Chloro-3-nitropyridin-4-amine;diiodomethane;iodoform;iodomethane;methane;methanol;3-nitro-2-pyridin-2-ylpyridin-4-amine;2-pyridin-2-ylpyridine-3,4-diamine;tributyl(pyridin-4-yl)stannane
CID 157283294
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
2-Chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride
CID 157394695
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
2-Chloro-3-nitropyridin-4-amine;methane;methanol;3-nitro-2-pyridin-2-ylpyridin-4-amine;2-pyridin-2-ylpyridine-3,4-diamine;tributyl(pyridin-2-yl)stannane
CID 158097763
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-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
CID 158243566
6-[(3-Aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline
CID 158420123
2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine
CID 158576833

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CO.Nc1ccnc(-c2ccncc2)c1N.Nc1ccnc(-c2ccncc2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1ccncc1.
What is the InChIKey of 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?
The InChIKey is IKOSBWMCZPYKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.CH4O.CH4/c11-8-3-6-13-9(10(8)14(15)16)7-1-4-12-5-2-7;11-8-3-6-14-10(9(8)12)7-1-4-13-5-2-7;8-6(9)5-1-3-7-4-2-5;6-5-4(9(10)11)3(7)1-2-8-5;1-2;/h1-6H,(H2,11,13);1-6H,12H2,(H2,11,14);1-4,8-9H;1-2H,(H2,7,8);2H,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 746.98 g/mol, XLogP of 3.17, 5 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158726621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).