N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide

C11H11ClN2O2 — CID 169353154

IUPACN-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N=C=O)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-7(2)11(16)14-10-4-3-8(13-6-15)5-9(10)12/h3-5,7H,1-2H3,(H,14,16)
InChIKeyJOFMNBHICQMZKC-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.90
Rot. Bonds3

About N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide

N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide (PubChem CID 169353154) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide
PubChem CID169353154
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC NameN-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N=C=O)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-7(2)11(16)14-10-4-3-8(13-6-15)5-9(10)12/h3-5,7H,1-2H3,(H,14,16)
InChIKeyJOFMNBHICQMZKC-UHFFFAOYSA-N
XLogP2.90
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
CID 169354945
N-(2-chloro-4-formamidophenyl)-2-methylpropanamide
CID 168654137
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-bromo-N-(2-chloro-4-iodophenyl)propanamide
CID 107903978
propan-2-yl 2-chloro-4-isocyanatobenzoate
CID 19852592
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762615
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide?
The IUPAC name of N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide (CID 169353154) is N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide.
What is the SMILES notation for N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide?
The canonical SMILES for N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N=C=O)cc1Cl.
What is the InChIKey of N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide?
The InChIKey is JOFMNBHICQMZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(2)11(16)14-10-4-3-8(13-6-15)5-9(10)12/h3-5,7H,1-2H3,(H,14,16).
What are the key properties of N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide?
N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide has a molecular weight of 238.67 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide is sourced from PubChem (CID 169353154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).