benzene;2-isocyanatoacetaldehyde

C9H9NO2 — CID 175499519

IUPACbenzene;2-isocyanatoacetaldehyde
SMILESO=C=NCC=O.c1ccccc1
InChIInChI=1S/C6H6.C3H3NO2/c1-2-4-6-5-3-1;5-2-1-4-3-6/h1-6H;2H,1H2
InChIKeyPBXVRHAMIYYOBG-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.21
Rot. Bonds2

About benzene;2-isocyanatoacetaldehyde

benzene;2-isocyanatoacetaldehyde (PubChem CID 175499519) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is benzene;2-isocyanatoacetaldehyde.

Molecular Properties

Compound Namebenzene;2-isocyanatoacetaldehyde
PubChem CID175499519
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namebenzene;2-isocyanatoacetaldehyde
SMILESO=C=NCC=O.c1ccccc1
InChIInChI=1S/C6H6.C3H3NO2/c1-2-4-6-5-3-1;5-2-1-4-3-6/h1-6H;2H,1H2
InChIKeyPBXVRHAMIYYOBG-UHFFFAOYSA-N
XLogP1.21
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.21
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 benzene;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

Frequently Asked Questions

What is the IUPAC name of benzene;2-isocyanatoacetaldehyde?
The IUPAC name of benzene;2-isocyanatoacetaldehyde (CID 175499519) is benzene;2-isocyanatoacetaldehyde.
What is the SMILES notation for benzene;2-isocyanatoacetaldehyde?
The canonical SMILES for benzene;2-isocyanatoacetaldehyde is O=C=NCC=O.c1ccccc1.
What is the InChIKey of benzene;2-isocyanatoacetaldehyde?
The InChIKey is PBXVRHAMIYYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H3NO2/c1-2-4-6-5-3-1;5-2-1-4-3-6/h1-6H;2H,1H2.
What are the key properties of benzene;2-isocyanatoacetaldehyde?
benzene;2-isocyanatoacetaldehyde has a molecular weight of 163.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-isocyanatoacetaldehyde is sourced from PubChem (CID 175499519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).