3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one

C14H19NO — CID 123949666

IUPAC3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one
SMILES[H]/N=C(\C)C(C(C)=O)C1=CCCC=C1C1CC1
InChIInChI=1S/C14H19NO/c1-9(15)14(10(2)16)13-6-4-3-5-12(13)11-7-8-11/h5-6,11,14-15H,3-4,7-8H2,1-2H3/b15-9+
InChIKeyWKKSTLHVKLFWMK-OQLLNIDSSA-N
MW217.31 g/mol
LogP3.29
Rot. Bonds4

About 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one

3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one (PubChem CID 123949666) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one.

Molecular Properties

Compound Name3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one
PubChem CID123949666
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one
SMILES[H]/N=C(\C)C(C(C)=O)C1=CCCC=C1C1CC1
InChIInChI=1S/C14H19NO/c1-9(15)14(10(2)16)13-6-4-3-5-12(13)11-7-8-11/h5-6,11,14-15H,3-4,7-8H2,1-2H3/b15-9+
InChIKeyWKKSTLHVKLFWMK-OQLLNIDSSA-N
XLogP3.29
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one
CID 89336565
3-Imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
CID 90711489
(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
2-Imino-6-methyldec-8-en-3-one
CID 90885707
1-[2-[4-(2-Iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
CID 91152693
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
9-Imino-3,7,10-trimethylundeca-7,10-dien-2-one
CID 123272303
3-Imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
CID 123323603
6-Imino-2-(4-methylpentyl)cyclohept-4-en-1-one
CID 123590001
3-Imino-2-(2-methylidenehexa-3,5-dienyl)cyclohexan-1-one
CID 124025671
(Z,3S)-5-ethanimidoyl-3-methylhept-5-en-2-one
CID 144390543
1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one
CID 146644632

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one?
The IUPAC name of 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one (CID 123949666) is 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one.
What is the SMILES notation for 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one?
The canonical SMILES for 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one is [H]/N=C(\C)C(C(C)=O)C1=CCCC=C1C1CC1.
What is the InChIKey of 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one?
The InChIKey is WKKSTLHVKLFWMK-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19NO/c1-9(15)14(10(2)16)13-6-4-3-5-12(13)11-7-8-11/h5-6,11,14-15H,3-4,7-8H2,1-2H3/b15-9+.
What are the key properties of 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one?
3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one is sourced from PubChem (CID 123949666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).