4-chloro-N-(4-methyl-3-nitrophenyl)butanamide

C11H13ClN2O3 — CID 4067573

IUPAC4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(NC(=O)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-8-4-5-9(7-10(8)14(16)17)13-11(15)3-2-6-12/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyOSFINZLGJXLGGC-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.86
Rot. Bonds5

About 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide

4-chloro-N-(4-methyl-3-nitrophenyl)butanamide (PubChem CID 4067573) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
PubChem CID4067573
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(NC(=O)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-8-4-5-9(7-10(8)14(16)17)13-11(15)3-2-6-12/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyOSFINZLGJXLGGC-UHFFFAOYSA-N
XLogP2.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
4-(4-chloro-3-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19191276
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
N-(3-bromo-4-nitrophenyl)-5-chloropentanamide
CID 82864603
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 29201494
4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide
CID 26575505
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide?
The IUPAC name of 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide (CID 4067573) is 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide is Cc1ccc(NC(=O)CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide?
The InChIKey is OSFINZLGJXLGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-8-4-5-9(7-10(8)14(16)17)13-11(15)3-2-6-12/h4-5,7H,2-3,6H2,1H3,(H,13,15).
What are the key properties of 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide?
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide has a molecular weight of 256.69 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 4067573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).