2-isocyanato-1,3-dimethylidenecyclohexane

C9H11NO — CID 88604664

IUPAC2-isocyanato-1,3-dimethylidenecyclohexane
SMILESC=C1CCCC(=C)C1N=C=O
InChIInChI=1S/C9H11NO/c1-7-4-3-5-8(2)9(7)10-6-11/h9H,1-5H2
InChIKeyUEBZASVZJYRARW-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.99
Rot. Bonds1

About 2-isocyanato-1,3-dimethylidenecyclohexane

2-isocyanato-1,3-dimethylidenecyclohexane (PubChem CID 88604664) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-isocyanato-1,3-dimethylidenecyclohexane.

Molecular Properties

Compound Name2-isocyanato-1,3-dimethylidenecyclohexane
PubChem CID88604664
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-isocyanato-1,3-dimethylidenecyclohexane
SMILESC=C1CCCC(=C)C1N=C=O
InChIInChI=1S/C9H11NO/c1-7-4-3-5-8(2)9(7)10-6-11/h9H,1-5H2
InChIKeyUEBZASVZJYRARW-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-Diisocyanato-3-methylidenecyclohexane
CID 19431835
1-Isocyanato-2-methylidenecyclohexane
CID 19437273
1-Isocyanato-4-methylidenecyclohexane
CID 21443566
4-Isocyanato-2-methylhept-1-ene
CID 23105150
1,1-Diisocyanato-2-methylidenecyclohexane
CID 54039502
2-Isocyanato-1,4-dimethylidenecyclohexane
CID 57285440
1,3-Diisocyanato-2-methylidenecyclohexane
CID 87993135
2,4-Diisocyanato-1-methylidenecyclohexane
CID 87993318
N-(2,3,4-trimethylidenecyclohexyl)methanimine
CID 137397637
3,7-Diisocyanato-2-methylhept-1-ene
CID 138601604
1-Isocyanato-2-propan-2-ylidenecyclohexane
CID 139603946
1-Isocyanato-2-(isocyanatomethylidene)cyclohexane
CID 140519211

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1,3-dimethylidenecyclohexane?
The IUPAC name of 2-isocyanato-1,3-dimethylidenecyclohexane (CID 88604664) is 2-isocyanato-1,3-dimethylidenecyclohexane.
What is the SMILES notation for 2-isocyanato-1,3-dimethylidenecyclohexane?
The canonical SMILES for 2-isocyanato-1,3-dimethylidenecyclohexane is C=C1CCCC(=C)C1N=C=O.
What is the InChIKey of 2-isocyanato-1,3-dimethylidenecyclohexane?
The InChIKey is UEBZASVZJYRARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-4-3-5-8(2)9(7)10-6-11/h9H,1-5H2.
What are the key properties of 2-isocyanato-1,3-dimethylidenecyclohexane?
2-isocyanato-1,3-dimethylidenecyclohexane has a molecular weight of 149.19 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1,3-dimethylidenecyclohexane is sourced from PubChem (CID 88604664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).