2-(4-bromophenyl)-2-isocyanatoacetaldehyde

C9H6BrNO2 — CID 174903715

IUPAC2-(4-bromophenyl)-2-isocyanatoacetaldehyde
SMILESO=C=NC(C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO2/c10-8-3-1-7(2-4-8)9(5-12)11-6-13/h1-5,9H
InChIKeyWABIJRRRPPIMFU-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.02
Rot. Bonds3

About 2-(4-bromophenyl)-2-isocyanatoacetaldehyde

2-(4-bromophenyl)-2-isocyanatoacetaldehyde (PubChem CID 174903715) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-isocyanatoacetaldehyde.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-isocyanatoacetaldehyde
PubChem CID174903715
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name2-(4-bromophenyl)-2-isocyanatoacetaldehyde
SMILESO=C=NC(C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO2/c10-8-3-1-7(2-4-8)9(5-12)11-6-13/h1-5,9H
InChIKeyWABIJRRRPPIMFU-UHFFFAOYSA-N
XLogP2.02
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-2-isocyanatoacetaldehyde 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

1-bromo-4-(1-isocyanatoethyl)benzene
CID 610983
1-bromo-4-(1-isocyanato-2-methylpropyl)benzene
CID 82088381
(2R)-2-(4-bromophenyl)propanal
CID 39243198
2-(4-bromophenyl)-2-cyclobutylacetaldehyde
CID 115047072
2-(4-bromophenyl)-2-(methylamino)acetaldehyde
CID 116954131
3-amino-2-(4-bromophenyl)propanal
CID 143606915
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284
3-(4-bromophenyl)-3-chloropropanal
CID 87667341
1-bromo-4-(1-iodoprop-2-enyl)benzene
CID 69469784
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
methyl (2R)-2-(4-bromophenyl)-3-oxopropanedithioate
CID 2330431
[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 170923431

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-isocyanatoacetaldehyde?
The IUPAC name of 2-(4-bromophenyl)-2-isocyanatoacetaldehyde (CID 174903715) is 2-(4-bromophenyl)-2-isocyanatoacetaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-2-isocyanatoacetaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-2-isocyanatoacetaldehyde is O=C=NC(C=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-isocyanatoacetaldehyde?
The InChIKey is WABIJRRRPPIMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-8-3-1-7(2-4-8)9(5-12)11-6-13/h1-5,9H.
What are the key properties of 2-(4-bromophenyl)-2-isocyanatoacetaldehyde?
2-(4-bromophenyl)-2-isocyanatoacetaldehyde has a molecular weight of 240.06 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-isocyanatoacetaldehyde is sourced from PubChem (CID 174903715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).