5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene

C9H7NO — CID 88987558

IUPAC5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene
SMILESCC1=CC=C=CC=C1N=C=O
InChIInChI=1S/C9H7NO/c1-8-5-3-2-4-6-9(8)10-7-11/h3-6H,1H3
InChIKeyZWQYGJQKRJHODP-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.88
Rot. Bonds1

About 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene

5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene (PubChem CID 88987558) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene
PubChem CID88987558
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene
SMILESCC1=CC=C=CC=C1N=C=O
InChIInChI=1S/C9H7NO/c1-8-5-3-2-4-6-9(8)10-7-11/h3-6H,1H3
InChIKeyZWQYGJQKRJHODP-UHFFFAOYSA-N
XLogP1.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.88
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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Related Compounds

1-Ethenyl-6-isocyanatocyclohepta-1,3,5-triene
CID 71374689
1-Isocyanato-6-methylidenecyclohexa-1,3-diene
CID 21584071
2-Isocyanato-5-methylidenecyclohexa-1,3-diene
CID 54252049
(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene
CID 59408867
1-Isocyanato-2,4-dimethylbenzene-5-ide;tungsten
CID 59957625
2-Isocyanato-3,4-dimethylhexa-2,4-diene
CID 72276277
1-Isocyanato-5-methylidenecyclopenta-1,3-diene
CID 87204318
2-Isocyanato-3-methylcyclohexa-1,3-diene
CID 89083305
3-Isocyanatocyclohepta-1,3,5-triene
CID 89166318
3-Isocyanato-1-methylcyclopenta-1,3-diene
CID 90364572
1-Ethyl-5-isocyanatocyclohepta-1,3,5-triene
CID 90696136
3-Isocyanato-7,7-dimethylcyclohepta-1,3,5-triene
CID 91127501

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene (CID 88987558) is 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene is CC1=CC=C=CC=C1N=C=O.
What is the InChIKey of 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene?
The InChIKey is ZWQYGJQKRJHODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-8-5-3-2-4-6-9(8)10-7-11/h3-6H,1H3.
What are the key properties of 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene?
5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene has a molecular weight of 145.16 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-6-methylcyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 88987558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).