(2-cyanophenyl) N-(2-chloroethyl)carbamate

C10H9ClN2O2 — CID 13143938

IUPAC(2-cyanophenyl) N-(2-chloroethyl)carbamate
SMILESN#Cc1ccccc1OC(=O)NCCCl
InChIInChI=1S/C10H9ClN2O2/c11-5-6-13-10(14)15-9-4-2-1-3-8(9)7-12/h1-4H,5-6H2,(H,13,14)
InChIKeyPNGVIKZULXHCHC-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.89
Rot. Bonds3

About (2-cyanophenyl) N-(2-chloroethyl)carbamate

(2-cyanophenyl) N-(2-chloroethyl)carbamate (PubChem CID 13143938) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is (2-cyanophenyl) N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name(2-cyanophenyl) N-(2-chloroethyl)carbamate
PubChem CID13143938
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name(2-cyanophenyl) N-(2-chloroethyl)carbamate
SMILESN#Cc1ccccc1OC(=O)NCCCl
InChIInChI=1S/C10H9ClN2O2/c11-5-6-13-10(14)15-9-4-2-1-3-8(9)7-12/h1-4H,5-6H2,(H,13,14)
InChIKeyPNGVIKZULXHCHC-UHFFFAOYSA-N
XLogP1.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl) N-(2-chloroethyl)carbamate
CID 18922280
(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
2-(3-chloropropoxy)benzonitrile
CID 14407183
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
N-(2-aminoethyl)-2-(2-cyanophenoxy)acetamide
CID 12841749
(2-cyanophenyl) N-methyl-N-nitrosocarbamate
CID 21316917
2-(5-chloropentoxy)benzonitrile
CID 43348424
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
(2-phenylphenyl) N-[6-[(2-phenylphenoxy)carbonylamino]hexyl]carbamate
CID 66879164
2-(2-cyanophenoxy)benzonitrile
CID 13435570

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) N-(2-chloroethyl)carbamate?
The IUPAC name of (2-cyanophenyl) N-(2-chloroethyl)carbamate (CID 13143938) is (2-cyanophenyl) N-(2-chloroethyl)carbamate.
What is the SMILES notation for (2-cyanophenyl) N-(2-chloroethyl)carbamate?
The canonical SMILES for (2-cyanophenyl) N-(2-chloroethyl)carbamate is N#Cc1ccccc1OC(=O)NCCCl.
What is the InChIKey of (2-cyanophenyl) N-(2-chloroethyl)carbamate?
The InChIKey is PNGVIKZULXHCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-5-6-13-10(14)15-9-4-2-1-3-8(9)7-12/h1-4H,5-6H2,(H,13,14).
What are the key properties of (2-cyanophenyl) N-(2-chloroethyl)carbamate?
(2-cyanophenyl) N-(2-chloroethyl)carbamate has a molecular weight of 224.65 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) N-(2-chloroethyl)carbamate is sourced from PubChem (CID 13143938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).