(4-bromophenyl) N-ethynylcarbamate

C9H6BrNO2 — CID 118588818

IUPAC(4-bromophenyl) N-ethynylcarbamate
SMILESC#CNC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO2/c1-2-11-9(12)13-8-5-3-7(10)4-6-8/h1,3-6H,(H,11,12)
InChIKeyRHXSOOBXNQHWQG-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.13
Rot. Bonds1

About (4-bromophenyl) N-ethynylcarbamate

(4-bromophenyl) N-ethynylcarbamate (PubChem CID 118588818) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is (4-bromophenyl) N-ethynylcarbamate.

Molecular Properties

Compound Name(4-bromophenyl) N-ethynylcarbamate
PubChem CID118588818
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name(4-bromophenyl) N-ethynylcarbamate
SMILESC#CNC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO2/c1-2-11-9(12)13-8-5-3-7(10)4-6-8/h1,3-6H,(H,11,12)
InChIKeyRHXSOOBXNQHWQG-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) N-ethynylcarbamate 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-[(4-bromophenoxy)carbonylamino]acetic acid
CID 82306718
(4-bromophenyl) N-(sulfonylmethyl)carbamate
CID 87609424
(4-bromophenyl) N-oxamoylcarbamate
CID 171934087
2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
CID 116819598
(4-bromophenyl) N-(3-aminopropyl)carbamate
CID 116819177
methyl 2-bromo-2-(4-bromophenoxy)acetate
CID 154287154
(4-bromophenyl) cycloprop-2-ene-1-carboxylate
CID 175603214
[4-(4-bromophenyl)phenyl] carbamate
CID 151826430
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 2-diazo-3-oxobutanoate
CID 155250948
(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91715826

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-ethynylcarbamate?
The IUPAC name of (4-bromophenyl) N-ethynylcarbamate (CID 118588818) is (4-bromophenyl) N-ethynylcarbamate.
What is the SMILES notation for (4-bromophenyl) N-ethynylcarbamate?
The canonical SMILES for (4-bromophenyl) N-ethynylcarbamate is C#CNC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) N-ethynylcarbamate?
The InChIKey is RHXSOOBXNQHWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-2-11-9(12)13-8-5-3-7(10)4-6-8/h1,3-6H,(H,11,12).
What are the key properties of (4-bromophenyl) N-ethynylcarbamate?
(4-bromophenyl) N-ethynylcarbamate has a molecular weight of 240.06 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) N-ethynylcarbamate is sourced from PubChem (CID 118588818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).