3-[(3-nitro-2-pyridinyl)amino]butanamide

C9H12N4O3 — CID 115647564

IUPAC3-[(3-nitro-2-pyridinyl)amino]butanamide
SMILESCC(CC(N)=O)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3/c1-6(5-8(10)14)12-9-7(13(15)16)3-2-4-11-9/h2-4,6H,5H2,1H3,(H2,10,14)(H,11,12)
InChIKeyRPRKBLQDBHEEGQ-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.67
Rot. Bonds5

About 3-[(3-nitro-2-pyridinyl)amino]butanamide

3-[(3-nitro-2-pyridinyl)amino]butanamide (PubChem CID 115647564) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)amino]butanamide.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)amino]butanamide
PubChem CID115647564
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-[(3-nitro-2-pyridinyl)amino]butanamide
SMILESCC(CC(N)=O)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3/c1-6(5-8(10)14)12-9-7(13(15)16)3-2-4-11-9/h2-4,6H,5H2,1H3,(H2,10,14)(H,11,12)
InChIKeyRPRKBLQDBHEEGQ-UHFFFAOYSA-N
XLogP0.67
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.67
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'}

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Related Compounds

3-[(3-propan-2-yl-2-pyridinyl)amino]butanamide
CID 144912549
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)amino]butanamide?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)amino]butanamide (CID 115647564) is 3-[(3-nitro-2-pyridinyl)amino]butanamide.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)amino]butanamide?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)amino]butanamide is CC(CC(N)=O)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)amino]butanamide?
The InChIKey is RPRKBLQDBHEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-6(5-8(10)14)12-9-7(13(15)16)3-2-4-11-9/h2-4,6H,5H2,1H3,(H2,10,14)(H,11,12).
What are the key properties of 3-[(3-nitro-2-pyridinyl)amino]butanamide?
3-[(3-nitro-2-pyridinyl)amino]butanamide has a molecular weight of 224.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)amino]butanamide is sourced from PubChem (CID 115647564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).