1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one

C12H18N2O — CID 143102550

IUPAC1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one
SMILESC=C/N=C(\C=C)C(=O)C1(N)CCCCC1
InChIInChI=1S/C12H18N2O/c1-3-10(14-4-2)11(15)12(13)8-6-5-7-9-12/h3-4H,1-2,5-9,13H2/b14-10+
InChIKeyASCRAPPEHVKASC-GXDHUFHOSA-N
MW206.29 g/mol
LogP1.99
Rot. Bonds4

About 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one

1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one (PubChem CID 143102550) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one.

Molecular Properties

Compound Name1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one
PubChem CID143102550
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one
SMILESC=C/N=C(\C=C)C(=O)C1(N)CCCCC1
InChIInChI=1S/C12H18N2O/c1-3-10(14-4-2)11(15)12(13)8-6-5-7-9-12/h3-4H,1-2,5-9,13H2/b14-10+
InChIKeyASCRAPPEHVKASC-GXDHUFHOSA-N
XLogP1.99
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-aminocyclotridecane-1-carboxylic acid
CID 53441426
1-aminocyclohenicosane-1-carboxylic acid
CID 101359672
1-[(3E)-hexa-1,3,5-trien-3-yl]cyclobutan-1-amine
CID 168970776
(1-aminocycloheptyl)-cyclopropylmethanone
CID 82408131
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
1-aminocyclopentane-1-carboxylic acid
CID 2901
carbonic acid;cyclohexane-1,1-diamine
CID 175516465
1-aminocyclopentane-1-carboxamide
CID 139066563
1-aminocyclobutane-1-carboxylic acid;1-aminocyclopropane-1-carboxylic acid
CID 71060763
1-amino-N-methyl-N-pent-4-enylcyclopentane-1-carboxamide
CID 115734605
1-aminocyclopentane-1-carboxamide;ethane
CID 176999310
1-(1-aminocyclopentyl)-4-methylpent-4-en-1-one
CID 114477891

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one?
The IUPAC name of 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one (CID 143102550) is 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one.
What is the SMILES notation for 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one?
The canonical SMILES for 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one is C=C/N=C(\C=C)C(=O)C1(N)CCCCC1.
What is the InChIKey of 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one?
The InChIKey is ASCRAPPEHVKASC-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-10(14-4-2)11(15)12(13)8-6-5-7-9-12/h3-4H,1-2,5-9,13H2/b14-10+.
What are the key properties of 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one?
1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one has a molecular weight of 206.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one is sourced from PubChem (CID 143102550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).