2-isocyanato-3-methylcyclohexa-1,3-diene

C8H9NO — CID 89083305

IUPAC2-isocyanato-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1N=C=O
InChIInChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h4-5H,2-3H2,1H3
InChIKeyZKONJYJOOSTHAX-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.95
Rot. Bonds1

About 2-isocyanato-3-methylcyclohexa-1,3-diene

2-isocyanato-3-methylcyclohexa-1,3-diene (PubChem CID 89083305) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-isocyanato-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-isocyanato-3-methylcyclohexa-1,3-diene
PubChem CID89083305
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-isocyanato-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1N=C=O
InChIInChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h4-5H,2-3H2,1H3
InChIKeyZKONJYJOOSTHAX-UHFFFAOYSA-N
XLogP1.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methylcyclohexa-1,3-diene?
The IUPAC name of 2-isocyanato-3-methylcyclohexa-1,3-diene (CID 89083305) is 2-isocyanato-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-isocyanato-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-isocyanato-3-methylcyclohexa-1,3-diene is CC1=CCCC=C1N=C=O.
What is the InChIKey of 2-isocyanato-3-methylcyclohexa-1,3-diene?
The InChIKey is ZKONJYJOOSTHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h4-5H,2-3H2,1H3.
What are the key properties of 2-isocyanato-3-methylcyclohexa-1,3-diene?
2-isocyanato-3-methylcyclohexa-1,3-diene has a molecular weight of 135.17 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89083305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).