2-bromo-N-(3-chloro-4-nitrophenyl)butanamide

C10H10BrClN2O3 — CID 82864976

IUPAC2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H10BrClN2O3/c1-2-7(11)10(15)13-6-3-4-9(14(16)17)8(12)5-6/h3-5,7H,2H2,1H3,(H,13,15)
InChIKeyORXBVIZZSWVRLM-UHFFFAOYSA-N
MW321.56 g/mol
LogP3.36
Rot. Bonds4

About 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide

2-bromo-N-(3-chloro-4-nitrophenyl)butanamide (PubChem CID 82864976) has the molecular formula C10H10BrClN2O3 and a molecular weight of 321.56 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
PubChem CID82864976
Molecular FormulaC10H10BrClN2O3
Molecular Weight321.56 g/mol
Exact Mass319.96
IUPAC Name2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H10BrClN2O3/c1-2-7(11)10(15)13-6-3-4-9(14(16)17)8(12)5-6/h3-5,7H,2H2,1H3,(H,13,15)
InChIKeyORXBVIZZSWVRLM-UHFFFAOYSA-N
XLogP3.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.56
LogP ≤ 53.36
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

(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
(2S)-N-(3-chloro-4-nitrophenyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 97338133
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]butanamide
CID 62855661
3,5-dibromo-N-(3-chloro-4-nitrophenyl)benzamide
CID 107980537
N-(3-chloro-4-nitrophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82865144
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
2-(azetidin-3-yl)-N-(3-chloro-4-nitrophenyl)propanamide
CID 116678757
2-bromo-N-(2,4-dinitrophenyl)butanamide
CID 62855010
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide?
The IUPAC name of 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide (CID 82864976) is 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide?
The canonical SMILES for 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide is CCC(Br)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide?
The InChIKey is ORXBVIZZSWVRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O3/c1-2-7(11)10(15)13-6-3-4-9(14(16)17)8(12)5-6/h3-5,7H,2H2,1H3,(H,13,15).
What are the key properties of 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide?
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide has a molecular weight of 321.56 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-4-nitrophenyl)butanamide is sourced from PubChem (CID 82864976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).