(2-bromo-1-phenylethyl) carbamate

C9H10BrNO2 — CID 175141510

IUPAC(2-bromo-1-phenylethyl) carbamate
SMILESNC(=O)OC(CBr)c1ccccc1
InChIInChI=1S/C9H10BrNO2/c10-6-8(13-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12)
InChIKeyJWVHRLKJENKZNL-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.22
Rot. Bonds3

About (2-bromo-1-phenylethyl) carbamate

(2-bromo-1-phenylethyl) carbamate (PubChem CID 175141510) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is (2-bromo-1-phenylethyl) carbamate.

Molecular Properties

Compound Name(2-bromo-1-phenylethyl) carbamate
PubChem CID175141510
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name(2-bromo-1-phenylethyl) carbamate
SMILESNC(=O)OC(CBr)c1ccccc1
InChIInChI=1S/C9H10BrNO2/c10-6-8(13-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12)
InChIKeyJWVHRLKJENKZNL-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-bromo-1-phenylethyl) carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-1-phenylethyl) carbamate
CID 57066991
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
1,3-diphenylpropyl carbamate
CID 154100927
1-phenylbut-3-enyl carbamate
CID 126509930
(4-azido-1-phenylbutyl) carbamate
CID 121415286
[amino(phenyl)methyl] carbamate
CID 66688538
[2-(3-chlorophenyl)-1-phenylethyl] carbamate
CID 156884464
[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid
CID 174892420
[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate
CID 18700388
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1-phenylethyl) carbamate?
The IUPAC name of (2-bromo-1-phenylethyl) carbamate (CID 175141510) is (2-bromo-1-phenylethyl) carbamate.
What is the SMILES notation for (2-bromo-1-phenylethyl) carbamate?
The canonical SMILES for (2-bromo-1-phenylethyl) carbamate is NC(=O)OC(CBr)c1ccccc1.
What is the InChIKey of (2-bromo-1-phenylethyl) carbamate?
The InChIKey is JWVHRLKJENKZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-6-8(13-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12).
What are the key properties of (2-bromo-1-phenylethyl) carbamate?
(2-bromo-1-phenylethyl) carbamate has a molecular weight of 244.09 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1-phenylethyl) carbamate is sourced from PubChem (CID 175141510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).