2-chloroethyl N-phenylcarbamate

C9H10ClNO2 — CID 19549

IUPAC2-chloroethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCl
InChIInChI=1S/C9H10ClNO2/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyQYQGDFBVSZVCKQ-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.47
Rot. Bonds3

About 2-chloroethyl N-phenylcarbamate

2-chloroethyl N-phenylcarbamate (PubChem CID 19549) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 2-chloroethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-chloroethyl N-phenylcarbamate
PubChem CID19549
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name2-chloroethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCl
InChIInChI=1S/C9H10ClNO2/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyQYQGDFBVSZVCKQ-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-phenylcarbamate?
The IUPAC name of 2-chloroethyl N-phenylcarbamate (CID 19549) is 2-chloroethyl N-phenylcarbamate.
What is the SMILES notation for 2-chloroethyl N-phenylcarbamate?
The canonical SMILES for 2-chloroethyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCCl.
What is the InChIKey of 2-chloroethyl N-phenylcarbamate?
The InChIKey is QYQGDFBVSZVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12).
What are the key properties of 2-chloroethyl N-phenylcarbamate?
2-chloroethyl N-phenylcarbamate has a molecular weight of 199.64 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-phenylcarbamate is sourced from PubChem (CID 19549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).