(6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone

C9H7NO3 — CID 88785724

IUPAC(6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
SMILESCOC1=CC(=C=O)C(N=C=O)C=C1
InChIInChI=1S/C9H7NO3/c1-13-8-2-3-9(10-6-12)7(4-8)5-11/h2-4,9H,1H3
InChIKeySCNXBPCORMMZHR-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.55
Rot. Bonds2

About (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone

(6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone (PubChem CID 88785724) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone.

Molecular Properties

Compound Name(6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
PubChem CID88785724
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name(6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
SMILESCOC1=CC(=C=O)C(N=C=O)C=C1
InChIInChI=1S/C9H7NO3/c1-13-8-2-3-9(10-6-12)7(4-8)5-11/h2-4,9H,1H3
InChIKeySCNXBPCORMMZHR-UHFFFAOYSA-N
XLogP0.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone 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 (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
The IUPAC name of (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone (CID 88785724) is (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone.
What is the SMILES notation for (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
The canonical SMILES for (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone is COC1=CC(=C=O)C(N=C=O)C=C1.
What is the InChIKey of (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
The InChIKey is SCNXBPCORMMZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-8-2-3-9(10-6-12)7(4-8)5-11/h2-4,9H,1H3.
What are the key properties of (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
(6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone has a molecular weight of 177.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-isocyanato-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone is sourced from PubChem (CID 88785724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).