3-(3-isocyanopropyl)cyclohexan-1-one

C10H15NO — CID 59214554

IUPAC3-(3-isocyanopropyl)cyclohexan-1-one
SMILES[C-]#[N+]CCCC1CCCC(=O)C1
InChIInChI=1S/C10H15NO/c1-11-7-3-5-9-4-2-6-10(12)8-9/h9H,2-8H2
InChIKeyHXICEZCJQUVNHY-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.45
Rot. Bonds3

About 3-(3-isocyanopropyl)cyclohexan-1-one

3-(3-isocyanopropyl)cyclohexan-1-one (PubChem CID 59214554) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-(3-isocyanopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3-isocyanopropyl)cyclohexan-1-one
PubChem CID59214554
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-(3-isocyanopropyl)cyclohexan-1-one
SMILES[C-]#[N+]CCCC1CCCC(=O)C1
InChIInChI=1S/C10H15NO/c1-11-7-3-5-9-4-2-6-10(12)8-9/h9H,2-8H2
InChIKeyHXICEZCJQUVNHY-UHFFFAOYSA-N
XLogP2.45
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanopropyl)cyclohexan-1-one?
The IUPAC name of 3-(3-isocyanopropyl)cyclohexan-1-one (CID 59214554) is 3-(3-isocyanopropyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3-isocyanopropyl)cyclohexan-1-one?
The canonical SMILES for 3-(3-isocyanopropyl)cyclohexan-1-one is [C-]#[N+]CCCC1CCCC(=O)C1.
What is the InChIKey of 3-(3-isocyanopropyl)cyclohexan-1-one?
The InChIKey is HXICEZCJQUVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-11-7-3-5-9-4-2-6-10(12)8-9/h9H,2-8H2.
What are the key properties of 3-(3-isocyanopropyl)cyclohexan-1-one?
3-(3-isocyanopropyl)cyclohexan-1-one has a molecular weight of 165.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanopropyl)cyclohexan-1-one is sourced from PubChem (CID 59214554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).