2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone

C13H11N3O3 — CID 91754130

IUPAC2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
SMILESO=C(CNc1ccncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H11N3O3/c17-13(10-4-2-1-3-5-10)9-15-11-6-7-14-8-12(11)16(18)19/h1-8H,9H2,(H,14,15)
InChIKeyUMYUGXHTXYJLNO-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.28
Rot. Bonds5

About 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone

2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone (PubChem CID 91754130) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
PubChem CID91754130
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
SMILESO=C(CNc1ccncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H11N3O3/c17-13(10-4-2-1-3-5-10)9-15-11-6-7-14-8-12(11)16(18)19/h1-8H,9H2,(H,14,15)
InChIKeyUMYUGXHTXYJLNO-UHFFFAOYSA-N
XLogP2.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone 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-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
CID 62877447
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-benzoyl-3-nitropyridine-4-carboxamide
CID 21405313
2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81160976
1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
CID 103731329
N-(2-naphthalen-1-ylethyl)-3-nitropyridin-4-amine
CID 125493578
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone?
The IUPAC name of 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone (CID 91754130) is 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone.
What is the SMILES notation for 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone?
The canonical SMILES for 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone is O=C(CNc1ccncc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone?
The InChIKey is UMYUGXHTXYJLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(10-4-2-1-3-5-10)9-15-11-6-7-14-8-12(11)16(18)19/h1-8H,9H2,(H,14,15).
What are the key properties of 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone?
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone has a molecular weight of 257.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone is sourced from PubChem (CID 91754130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).