N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide

C12H13ClN2O2 — CID 169354945

IUPACN-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N=C=O)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)11(17)15-10-5-4-8(14-7-16)6-9(10)13/h4-6H,1-3H3,(H,15,17)
InChIKeyUCXVRVWNOIYNRK-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.29
Rot. Bonds2

About N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide

N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide (PubChem CID 169354945) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
PubChem CID169354945
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N=C=O)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)11(17)15-10-5-4-8(14-7-16)6-9(10)13/h4-6H,1-3H3,(H,15,17)
InChIKeyUCXVRVWNOIYNRK-UHFFFAOYSA-N
XLogP3.29
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.29
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-methylpropanamide
CID 169353154
1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
CID 88839912
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
N-(3,5-dichloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 103891250
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
N-[2-chloro-4-(furan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 168527698
N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide
CID 2781894
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298
6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate
CID 130199645
propan-2-yl 2-chloro-4-isocyanatobenzoate
CID 19852592
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide (CID 169354945) is N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N=C=O)cc1Cl.
What is the InChIKey of N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide?
The InChIKey is UCXVRVWNOIYNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,3)11(17)15-10-5-4-8(14-7-16)6-9(10)13/h4-6H,1-3H3,(H,15,17).
What are the key properties of N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide?
N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide has a molecular weight of 252.70 g/mol, XLogP of 3.29, 2 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 169354945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).