isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene

C8H7NO — CID 87609569

IUPACisocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene
SMILESCc1ccc2cc1-2.N=C=O
InChIInChI=1S/C7H6.CHNO/c1-5-2-3-6-4-7(5)6;2-1-3/h2-4H,1H3;2H
InChIKeyOVORSPMBAIULAC-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.88
Rot. Bonds

About isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene

isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene (PubChem CID 87609569) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene.

Molecular Properties

Compound Nameisocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene
PubChem CID87609569
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Nameisocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene
SMILESCc1ccc2cc1-2.N=C=O
InChIInChI=1S/C7H6.CHNO/c1-5-2-3-6-4-7(5)6;2-1-3/h2-4H,1H3;2H
InChIKeyOVORSPMBAIULAC-UHFFFAOYSA-N
XLogP1.88
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene?
The IUPAC name of isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene (CID 87609569) is isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene.
What is the SMILES notation for isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene?
The canonical SMILES for isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene is Cc1ccc2cc1-2.N=C=O.
What is the InChIKey of isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene?
The InChIKey is OVORSPMBAIULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.CHNO/c1-5-2-3-6-4-7(5)6;2-1-3/h2-4H,1H3;2H.
What are the key properties of isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene?
isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene has a molecular weight of 133.15 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene is sourced from PubChem (CID 87609569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).