2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide

C11H10BrClN2O — CID 58553088

IUPAC2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(C)Br)cc1Cl
InChIInChI=1S/C11H10BrClN2O/c1-11(2,12)10(16)15-7-4-5-9(14-3)8(13)6-7/h4-6H,1-2H3,(H,15,16)
InChIKeySNUFWXRJIYUXGF-UHFFFAOYSA-N
MW301.57 g/mol
LogP4.00
Rot. Bonds2

About 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide

2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide (PubChem CID 58553088) has the molecular formula C11H10BrClN2O and a molecular weight of 301.57 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
PubChem CID58553088
Molecular FormulaC11H10BrClN2O
Molecular Weight301.57 g/mol
Exact Mass299.97
IUPAC Name2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(C)Br)cc1Cl
InChIInChI=1S/C11H10BrClN2O/c1-11(2,12)10(16)15-7-4-5-9(14-3)8(13)6-7/h4-6H,1-2H3,(H,15,16)
InChIKeySNUFWXRJIYUXGF-UHFFFAOYSA-N
XLogP4.00
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-Chlorophenyl)acetamide
CID 11493
Acetamide, N-(2,5-dichlorophenyl)-
CID 17494
o-Chloroacetanilide
CID 10777
N-(3-chlorophenyl)pivalamide
CID 532035
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide
CID 772860
N,N'-(2-Chloro-1,4-phenylene)bis(3-oxobutaneamide)
CID 793871
N1-(2-Chlorophenyl)-2-Bromoacetamide
CID 225525
N-(4-Chlorophenyl)propanamide
CID 17692
2-Chloropropionanilide
CID 137705
N-(3-chlorophenyl)prop-2-enamide
CID 245968
N-(3-chloro-4-fluorophenyl)propanamide
CID 699697
Propanamide, N-(2-chlorophenyl)-2,2-dimethyl-
CID 143933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide (CID 58553088) is 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(C)Br)cc1Cl.
What is the InChIKey of 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide?
The InChIKey is SNUFWXRJIYUXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O/c1-11(2,12)10(16)15-7-4-5-9(14-3)8(13)6-7/h4-6H,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide?
2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide has a molecular weight of 301.57 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide is sourced from PubChem (CID 58553088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).