3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one

C10H16N2O — CID 145188054

IUPAC3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one
SMILES[H]/N=C(/C1=C(N)CCCC1=O)C(C)C
InChIInChI=1S/C10H16N2O/c1-6(2)10(12)9-7(11)4-3-5-8(9)13/h6,12H,3-5,11H2,1-2H3/b12-10+
InChIKeyRFWCWCDBSQELFA-ZRDIBKRKSA-N
MW180.25 g/mol
LogP1.63
Rot. Bonds2

About 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one

3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one (PubChem CID 145188054) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one
PubChem CID145188054
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one
SMILES[H]/N=C(/C1=C(N)CCCC1=O)C(C)C
InChIInChI=1S/C10H16N2O/c1-6(2)10(12)9-7(11)4-3-5-8(9)13/h6,12H,3-5,11H2,1-2H3/b12-10+
InChIKeyRFWCWCDBSQELFA-ZRDIBKRKSA-N
XLogP1.63
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one
CID 134426579
1-(2-aminocyclopenten-1-yl)-1-iminopropan-2-one
CID 149352975
5-amino-6-(2-methylpropanimidoyl)-1H-pyridin-2-one
CID 145188443
(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate
CID 71519477
ethane;2-(C-phosphanylcarbonimidoyl)cyclohexen-1-amine
CID 142128352
(2-acetyl-3-oxocyclohexen-1-yl) acetate
CID 101237580
3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one
CID 71427205
5-oxo-7,8-dihydro-6H-naphthalene-1-carboximidamide;hydrochloride
CID 18937912
(2E)-3-imino-2-prop-2-enylidenecyclohexan-1-one
CID 131863423
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
2-(2-aminocyclohexen-1-yl)-2-iminoethanol;ethane
CID 142514478
6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one
CID 137203513

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one (CID 145188054) is 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one is [H]/N=C(/C1=C(N)CCCC1=O)C(C)C.
What is the InChIKey of 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one?
The InChIKey is RFWCWCDBSQELFA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H16N2O/c1-6(2)10(12)9-7(11)4-3-5-8(9)13/h6,12H,3-5,11H2,1-2H3/b12-10+.
What are the key properties of 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one?
3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 145188054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).