N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid

C19H17N3O4 — CID 173279062

IUPACN-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid
SMILESCNc1ncccc1[N+](=O)[O-].O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C13H10O2.C6H7N3O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-7-6-5(9(10)11)3-2-4-8-6/h1-9H,(H,14,15);2-4H,1H3,(H,7,8)
InChIKeyDWLSGIVZYCIGAG-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.08
Rot. Bonds4

About N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid

N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid (PubChem CID 173279062) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid.

Molecular Properties

Compound NameN-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid
PubChem CID173279062
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid
SMILESCNc1ncccc1[N+](=O)[O-].O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C13H10O2.C6H7N3O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-7-6-5(9(10)11)3-2-4-8-6/h1-9H,(H,14,15);2-4H,1H3,(H,7,8)
InChIKeyDWLSGIVZYCIGAG-UHFFFAOYSA-N
XLogP4.08
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid 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

N-methyl-3-nitropyridin-2-amine
CID 556349
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
2-[(3-nitro-2-pyridinyl)amino]oxyacetic acid
CID 115572218
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
benzene;2-nitrobenzoic acid
CID 19891435
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 154389587
acetylene;2-phenylbenzoic acid
CID 67726329
(3-nitro-2-pyridinyl)hydrazine
CID 3578935

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid?
The IUPAC name of N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid (CID 173279062) is N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid.
What is the SMILES notation for N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid?
The canonical SMILES for N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid is CNc1ncccc1[N+](=O)[O-].O=C(O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid?
The InChIKey is DWLSGIVZYCIGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C6H7N3O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-7-6-5(9(10)11)3-2-4-8-6/h1-9H,(H,14,15);2-4H,1H3,(H,7,8).
What are the key properties of N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid?
N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid has a molecular weight of 351.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitropyridin-2-amine;2-phenylbenzoic acid is sourced from PubChem (CID 173279062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).