3-(2-chloro-4-nitroanilino)butanamide

C10H12ClN3O3 — CID 115647560

IUPAC3-(2-chloro-4-nitroanilino)butanamide
SMILESCC(CC(N)=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClN3O3/c1-6(4-10(12)15)13-9-3-2-7(14(16)17)5-8(9)11/h2-3,5-6,13H,4H2,1H3,(H2,12,15)
InChIKeyRAMOBBCBBJKFCU-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.92
Rot. Bonds5

About 3-(2-chloro-4-nitroanilino)butanamide

3-(2-chloro-4-nitroanilino)butanamide (PubChem CID 115647560) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-(2-chloro-4-nitroanilino)butanamide.

Molecular Properties

Compound Name3-(2-chloro-4-nitroanilino)butanamide
PubChem CID115647560
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name3-(2-chloro-4-nitroanilino)butanamide
SMILESCC(CC(N)=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClN3O3/c1-6(4-10(12)15)13-9-3-2-7(14(16)17)5-8(9)11/h2-3,5-6,13H,4H2,1H3,(H2,12,15)
InChIKeyRAMOBBCBBJKFCU-UHFFFAOYSA-N
XLogP1.92
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
CID 102502036
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitroanilino)butanamide?
The IUPAC name of 3-(2-chloro-4-nitroanilino)butanamide (CID 115647560) is 3-(2-chloro-4-nitroanilino)butanamide.
What is the SMILES notation for 3-(2-chloro-4-nitroanilino)butanamide?
The canonical SMILES for 3-(2-chloro-4-nitroanilino)butanamide is CC(CC(N)=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2-chloro-4-nitroanilino)butanamide?
The InChIKey is RAMOBBCBBJKFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-6(4-10(12)15)13-9-3-2-7(14(16)17)5-8(9)11/h2-3,5-6,13H,4H2,1H3,(H2,12,15).
What are the key properties of 3-(2-chloro-4-nitroanilino)butanamide?
3-(2-chloro-4-nitroanilino)butanamide has a molecular weight of 257.68 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitroanilino)butanamide is sourced from PubChem (CID 115647560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).