3-[(5-nitro-2-pyridinyl)amino]butanamide

C9H12N4O3 — CID 115647561

IUPAC3-[(5-nitro-2-pyridinyl)amino]butanamide
SMILESCC(CC(N)=O)Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H12N4O3/c1-6(4-8(10)14)12-9-3-2-7(5-11-9)13(15)16/h2-3,5-6H,4H2,1H3,(H2,10,14)(H,11,12)
InChIKeyNEHGHNUBMJVBQG-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.67
Rot. Bonds5

About 3-[(5-nitro-2-pyridinyl)amino]butanamide

3-[(5-nitro-2-pyridinyl)amino]butanamide (PubChem CID 115647561) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)amino]butanamide.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)amino]butanamide
PubChem CID115647561
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-[(5-nitro-2-pyridinyl)amino]butanamide
SMILESCC(CC(N)=O)Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H12N4O3/c1-6(4-8(10)14)12-9-3-2-7(5-11-9)13(15)16/h2-3,5-6H,4H2,1H3,(H2,10,14)(H,11,12)
InChIKeyNEHGHNUBMJVBQG-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

2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
3-[(5-bromo-2-pyridinyl)amino]butanamide
CID 115684979
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 112687594
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
N-(2-methyl-1-phenylpropyl)-5-nitropyridin-2-amine
CID 16962694
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]butanamide?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]butanamide (CID 115647561) is 3-[(5-nitro-2-pyridinyl)amino]butanamide.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)amino]butanamide?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)amino]butanamide is CC(CC(N)=O)Nc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)amino]butanamide?
The InChIKey is NEHGHNUBMJVBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-6(4-8(10)14)12-9-3-2-7(5-11-9)13(15)16/h2-3,5-6H,4H2,1H3,(H2,10,14)(H,11,12).
What are the key properties of 3-[(5-nitro-2-pyridinyl)amino]butanamide?
3-[(5-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-[(5-nitro-2-pyridinyl)amino]butanamide is sourced from PubChem (CID 115647561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).