3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one

C9H11NO — CID 57151732

IUPAC3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one
SMILES[H]/N=C1/C=CC(CC=C=O)CC1
InChIInChI=1S/C9H11NO/c10-9-5-3-8(4-6-9)2-1-7-11/h1,3,5,8,10H,2,4,6H2/b10-9-
InChIKeyPHFLDLNDDZABCG-KTKRTIGZSA-N
MW149.19 g/mol
LogP1.75
Rot. Bonds2

About 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one

3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one (PubChem CID 57151732) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one
PubChem CID57151732
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one
SMILES[H]/N=C1/C=CC(CC=C=O)CC1
InChIInChI=1S/C9H11NO/c10-9-5-3-8(4-6-9)2-1-7-11/h1,3,5,8,10H,2,4,6H2/b10-9-
InChIKeyPHFLDLNDDZABCG-KTKRTIGZSA-N
XLogP1.75
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohex-3-en-1-yl-1-iminopropan-2-one
CID 89105658
1-(4-Iminocyclohex-2-en-1-yl)ethanone
CID 90892543
1-Cyclohex-3-en-1-ylpropan-1-imine
CID 91368930
4-Ethylcyclohex-2-en-1-imine
CID 123411281
6-Ethylcyclohex-2-en-1-imine
CID 123419578
4-Ethyl-6-methylcyclohex-2-en-1-imine
CID 123694075

Frequently Asked Questions

What is the IUPAC name of 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one?
The IUPAC name of 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one (CID 57151732) is 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one.
What is the SMILES notation for 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one?
The canonical SMILES for 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one is [H]/N=C1/C=CC(CC=C=O)CC1.
What is the InChIKey of 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one?
The InChIKey is PHFLDLNDDZABCG-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H11NO/c10-9-5-3-8(4-6-9)2-1-7-11/h1,3,5,8,10H,2,4,6H2/b10-9-.
What are the key properties of 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one?
3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iminocyclohex-2-en-1-yl)prop-1-en-1-one is sourced from PubChem (CID 57151732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).