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'}

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Related Compounds

(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide
CID 140851065
N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
CID 176791300
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608
N-(4-bromo-3-chlorophenyl)-2-cyano-2-methylpropanamide
CID 103824740
N-(3-chloro-4-methylphenyl)-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108968011
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952

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).