3-isocyanocyclohexan-1-one

C7H9NO — CID 82650976

IUPAC3-isocyanocyclohexan-1-one
SMILES[C-]#[N+]C1CCCC(=O)C1
InChIInChI=1S/C7H9NO/c1-8-6-3-2-4-7(9)5-6/h6H,2-5H2
InChIKeyYMVJOTMBTMZXHY-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.42
Rot. Bonds

About 3-isocyanocyclohexan-1-one

3-isocyanocyclohexan-1-one (PubChem CID 82650976) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is 3-isocyanocyclohexan-1-one.

Molecular Properties

Compound Name3-isocyanocyclohexan-1-one
PubChem CID82650976
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name3-isocyanocyclohexan-1-one
SMILES[C-]#[N+]C1CCCC(=O)C1
InChIInChI=1S/C7H9NO/c1-8-6-3-2-4-7(9)5-6/h6H,2-5H2
InChIKeyYMVJOTMBTMZXHY-UHFFFAOYSA-N
XLogP1.42
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-isocyanocyclobutan-1-one
CID 123875422
isocyanocyclododecane
CID 2757985
3-cyclohexylsulfinylcyclohexan-1-one
CID 64722827
3-(113C)methylcyclohexan-1-one
CID 11708054
3-(3-isocyanopropyl)cyclohexan-1-one
CID 59214554
3-methylsulfinylcyclohexan-1-one
CID 64722829
3-methylcycloheptan-1-one
CID 534955
gold;3-sulfanylcyclohexan-1-one
CID 87506976
3-(1-cyclopentylethenyl)cyclohexan-1-one
CID 71345837
(3R)-3-(cyclohexanecarbonyl)cyclohexan-1-one
CID 146165342
3-methylcyclooctan-1-one
CID 12892221
3-oxocyclohexane-1-carboxamide
CID 55290192

Frequently Asked Questions

What is the IUPAC name of 3-isocyanocyclohexan-1-one?
The IUPAC name of 3-isocyanocyclohexan-1-one (CID 82650976) is 3-isocyanocyclohexan-1-one.
What is the SMILES notation for 3-isocyanocyclohexan-1-one?
The canonical SMILES for 3-isocyanocyclohexan-1-one is [C-]#[N+]C1CCCC(=O)C1.
What is the InChIKey of 3-isocyanocyclohexan-1-one?
The InChIKey is YMVJOTMBTMZXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-8-6-3-2-4-7(9)5-6/h6H,2-5H2.
What are the key properties of 3-isocyanocyclohexan-1-one?
3-isocyanocyclohexan-1-one has a molecular weight of 123.16 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanocyclohexan-1-one is sourced from PubChem (CID 82650976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).