2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline

C34H27ClN6O4 — CID 157440603

IUPAC2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline
SMILESNc1cccc(-c2ccccc2)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C17H13N3O2.C12H11N.C5H3ClN2O2/c21-20(22)16-10-5-11-18-17(16)19-15-9-4-8-14(12-15)13-6-2-1-3-7-13;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;6-5-4(8(9)10)2-1-3-7-5/h1-12H,(H,18,19);1-9H,13H2;1-3H
InChIKeyBRPZAXPFDDEBNU-UHFFFAOYSA-N
MW619.08 g/mol
LogP8.98
Rot. Bonds6

About 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline

2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline (PubChem CID 157440603) has the molecular formula C34H27ClN6O4 and a molecular weight of 619.08 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline
PubChem CID157440603
Molecular FormulaC34H27ClN6O4
Molecular Weight619.08 g/mol
Exact Mass618.18
IUPAC Name2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline
SMILESNc1cccc(-c2ccccc2)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C17H13N3O2.C12H11N.C5H3ClN2O2/c21-20(22)16-10-5-11-18-17(16)19-15-9-4-8-14(12-15)13-6-2-1-3-7-13;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;6-5-4(8(9)10)2-1-3-7-5/h1-12H,(H,18,19);1-9H,13H2;1-3H
InChIKeyBRPZAXPFDDEBNU-UHFFFAOYSA-N
XLogP8.98
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

4-[[5-Nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride
CID 44529650
2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine
CID 155516029
2-N,5-N-bis[(4-nitrophenyl)methyl]pyridine-2,5-diamine
CID 155524237
N-[(4-chlorophenyl)methyl]-5-nitropyridin-2-amine
CID 2804600
5-nitro-N-(2-phenylphenyl)pyridin-2-amine
CID 117624220
2-(1-Adamantylamino)-5-nitropyridine
CID 3847778
N-[3-(2-fluorophenyl)phenyl]-3-nitropyridin-2-amine
CID 22724446
3'-Chloro-2-(2-fluorophenyl)-5-nitro-3,4'-bipyridin-6-amine
CID 66870489
5-(2-Amino-5-chloro-4-pyridinyl)-6-(2-fluorophenyl)-3-nitropyridin-2-amine
CID 66870490
N-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]-3-nitropyridin-2-amine
CID 66962669
N-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyridin-2-amine
CID 69886454
1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 87557603

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline?
The IUPAC name of 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline (CID 157440603) is 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline.
What is the SMILES notation for 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline?
The canonical SMILES for 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline is Nc1cccc(-c2ccccc2)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline?
The InChIKey is BRPZAXPFDDEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.C12H11N.C5H3ClN2O2/c21-20(22)16-10-5-11-18-17(16)19-15-9-4-8-14(12-15)13-6-2-1-3-7-13;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;6-5-4(8(9)10)2-1-3-7-5/h1-12H,(H,18,19);1-9H,13H2;1-3H.
What are the key properties of 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline?
2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline has a molecular weight of 619.08 g/mol, XLogP of 8.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline is sourced from PubChem (CID 157440603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).