5-isocyanato-1-methylcyclohepta-1,3,5-triene

C9H9NO — CID 123144820

IUPAC5-isocyanato-1-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(N=C=O)=CC1
InChIInChI=1S/C9H9NO/c1-8-3-2-4-9(6-5-8)10-7-11/h2-4,6H,5H2,1H3
InChIKeyQFERBNGHVRJRTM-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.11
Rot. Bonds1

About 5-isocyanato-1-methylcyclohepta-1,3,5-triene

5-isocyanato-1-methylcyclohepta-1,3,5-triene (PubChem CID 123144820) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 5-isocyanato-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-isocyanato-1-methylcyclohepta-1,3,5-triene
PubChem CID123144820
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name5-isocyanato-1-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(N=C=O)=CC1
InChIInChI=1S/C9H9NO/c1-8-3-2-4-9(6-5-8)10-7-11/h2-4,6H,5H2,1H3
InChIKeyQFERBNGHVRJRTM-UHFFFAOYSA-N
XLogP2.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.11
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 5-isocyanato-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 5-isocyanato-1-methylcyclohepta-1,3,5-triene (CID 123144820) is 5-isocyanato-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 5-isocyanato-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 5-isocyanato-1-methylcyclohepta-1,3,5-triene is CC1=CC=CC(N=C=O)=CC1.
What is the InChIKey of 5-isocyanato-1-methylcyclohepta-1,3,5-triene?
The InChIKey is QFERBNGHVRJRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8-3-2-4-9(6-5-8)10-7-11/h2-4,6H,5H2,1H3.
What are the key properties of 5-isocyanato-1-methylcyclohepta-1,3,5-triene?
5-isocyanato-1-methylcyclohepta-1,3,5-triene has a molecular weight of 147.18 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123144820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).