5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid

C10H10N2O2 — CID 175023666

IUPAC5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid
SMILESC=c1ccccc1=C.N=C=O.N=C=O
InChIInChI=1S/C8H8.2CHNO/c1-7-5-3-4-6-8(7)2;2*2-1-3/h3-6H,1-2H2;2*2H
InChIKeyAMQPSXNTUHRXLW-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.31
Rot. Bonds

About 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid

5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid (PubChem CID 175023666) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid.

Molecular Properties

Compound Name5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid
PubChem CID175023666
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid
SMILESC=c1ccccc1=C.N=C=O.N=C=O
InChIInChI=1S/C8H8.2CHNO/c1-7-5-3-4-6-8(7)2;2*2-1-3/h3-6H,1-2H2;2*2H
InChIKeyAMQPSXNTUHRXLW-UHFFFAOYSA-N
XLogP0.31
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid?
The IUPAC name of 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid (CID 175023666) is 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid.
What is the SMILES notation for 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid?
The canonical SMILES for 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid is C=c1ccccc1=C.N=C=O.N=C=O.
What is the InChIKey of 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid?
The InChIKey is AMQPSXNTUHRXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.2CHNO/c1-7-5-3-4-6-8(7)2;2*2-1-3/h3-6H,1-2H2;2*2H.
What are the key properties of 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid?
5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid has a molecular weight of 190.20 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid is sourced from PubChem (CID 175023666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).