3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene

C10H11NO — CID 91127501

IUPAC3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1(C)C=CC=C(N=C=O)C=C1
InChIInChI=1S/C10H11NO/c1-10(2)6-3-4-9(5-7-10)11-8-12/h3-7H,1-2H3
InChIKeyZTMADICVCIKJEI-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.36
Rot. Bonds1

About 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene

3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 91127501) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene
PubChem CID91127501
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1(C)C=CC=C(N=C=O)C=C1
InChIInChI=1S/C10H11NO/c1-10(2)6-3-4-9(5-7-10)11-8-12/h3-7H,1-2H3
InChIKeyZTMADICVCIKJEI-UHFFFAOYSA-N
XLogP2.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.36
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

3-Isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 144772313
Ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 144772314
1-Ethenyl-6-isocyanatocyclohepta-1,3,5-triene
CID 71374689
(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene
CID 59408867
(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene
CID 59887975
(6Z,8E)-8-isocyanatodeca-1,6,8-triene
CID 59901883
2-Isocyanato-3,4-dimethylhexa-2,4-diene
CID 72276277
8-Isocyanatodeca-1,6,8-triene
CID 72591865
2-Isocyanato-5-methylcyclohexa-1,3-diene
CID 87092160
2-Isocyanato-6-methylcyclohexa-1,3-diene
CID 88918818
5-Isocyanato-6-methylcyclohepta-1,2,4,6-tetraene
CID 88987558
2-Isocyanato-3-methylcyclohexa-1,3-diene
CID 89083305

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene (CID 91127501) is 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene is CC1(C)C=CC=C(N=C=O)C=C1.
What is the InChIKey of 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is ZTMADICVCIKJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(2)6-3-4-9(5-7-10)11-8-12/h3-7H,1-2H3.
What are the key properties of 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene?
3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 161.20 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-7,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91127501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).