2-isocyanato-5-methylidenecyclohexa-1,3-diene

C8H7NO — CID 54252049

IUPAC2-isocyanato-5-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC(N=C=O)=CC1
InChIInChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2,4-5H,1,3H2
InChIKeyQXLNEXDSCYRGLE-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.72
Rot. Bonds1

About 2-isocyanato-5-methylidenecyclohexa-1,3-diene

2-isocyanato-5-methylidenecyclohexa-1,3-diene (PubChem CID 54252049) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-isocyanato-5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name2-isocyanato-5-methylidenecyclohexa-1,3-diene
PubChem CID54252049
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name2-isocyanato-5-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC(N=C=O)=CC1
InChIInChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2,4-5H,1,3H2
InChIKeyQXLNEXDSCYRGLE-UHFFFAOYSA-N
XLogP1.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-isocyanato-5-methylidenecyclohexa-1,3-diene 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 2-isocyanato-5-methylidenecyclohexa-1,3-diene?
The IUPAC name of 2-isocyanato-5-methylidenecyclohexa-1,3-diene (CID 54252049) is 2-isocyanato-5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 2-isocyanato-5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 2-isocyanato-5-methylidenecyclohexa-1,3-diene is C=C1C=CC(N=C=O)=CC1.
What is the InChIKey of 2-isocyanato-5-methylidenecyclohexa-1,3-diene?
The InChIKey is QXLNEXDSCYRGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2,4-5H,1,3H2.
What are the key properties of 2-isocyanato-5-methylidenecyclohexa-1,3-diene?
2-isocyanato-5-methylidenecyclohexa-1,3-diene has a molecular weight of 133.15 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 54252049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).