2-(3-isocyanatocyclohexyl)ethenone

C9H11NO2 — CID 141030781

IUPAC2-(3-isocyanatocyclohexyl)ethenone
SMILESO=C=CC1CCCC(N=C=O)C1
InChIInChI=1S/C9H11NO2/c11-5-4-8-2-1-3-9(6-8)10-7-12/h4,8-9H,1-3,6H2
InChIKeyVHMBIDZXVLIQIQ-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.27
Rot. Bonds2

About 2-(3-isocyanatocyclohexyl)ethenone

2-(3-isocyanatocyclohexyl)ethenone (PubChem CID 141030781) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(3-isocyanatocyclohexyl)ethenone.

Molecular Properties

Compound Name2-(3-isocyanatocyclohexyl)ethenone
PubChem CID141030781
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-(3-isocyanatocyclohexyl)ethenone
SMILESO=C=CC1CCCC(N=C=O)C1
InChIInChI=1S/C9H11NO2/c11-5-4-8-2-1-3-9(6-8)10-7-12/h4,8-9H,1-3,6H2
InChIKeyVHMBIDZXVLIQIQ-UHFFFAOYSA-N
XLogP1.27
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1,6-diisocyanatocyclodecane
CID 126756380
trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
CID 130763679
1,3,5-triisocyanatocycloheptane
CID 23117291
1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
CID 135184106
1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
CID 84770972
3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
CID 58764371
(3-isocyanatocyclopentyl)oxycyclohexane
CID 83834564
(4S)-2,4-diisocyanato-1-methylcyclohexane
CID 126516901
1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139781159
1,1-difluoro-3-isocyanatocyclohexane
CID 84764311
4-isocyanatooxane
CID 51711953
1-bromo-4-isocyanatocyclohexane
CID 154297298

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanatocyclohexyl)ethenone?
The IUPAC name of 2-(3-isocyanatocyclohexyl)ethenone (CID 141030781) is 2-(3-isocyanatocyclohexyl)ethenone.
What is the SMILES notation for 2-(3-isocyanatocyclohexyl)ethenone?
The canonical SMILES for 2-(3-isocyanatocyclohexyl)ethenone is O=C=CC1CCCC(N=C=O)C1.
What is the InChIKey of 2-(3-isocyanatocyclohexyl)ethenone?
The InChIKey is VHMBIDZXVLIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-5-4-8-2-1-3-9(6-8)10-7-12/h4,8-9H,1-3,6H2.
What are the key properties of 2-(3-isocyanatocyclohexyl)ethenone?
2-(3-isocyanatocyclohexyl)ethenone has a molecular weight of 165.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanatocyclohexyl)ethenone is sourced from PubChem (CID 141030781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).