(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one

C10H15NO3 — CID 137272905

IUPAC(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)\C1=C(/O)CO
InChIInChI=1S/C10H15NO3/c1-10(2)3-6(11)9(7(13)4-10)8(14)5-12/h11-12,14H,3-5H2,1-2H3/b9-8-,11-6+
InChIKeyRFJQVOGBARZKNH-XSONURMYSA-N
MW197.23 g/mol
LogP1.20
Rot. Bonds1

About (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one

(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one (PubChem CID 137272905) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
PubChem CID137272905
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)\C1=C(/O)CO
InChIInChI=1S/C10H15NO3/c1-10(2)3-6(11)9(7(13)4-10)8(14)5-12/h11-12,14H,3-5H2,1-2H3/b9-8-,11-6+
InChIKeyRFJQVOGBARZKNH-XSONURMYSA-N
XLogP1.20
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-4-(2-imino-4,4-dimethyl-6-oxocyclohexylidene)butanoate
CID 135495404
2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
CID 89184950
2-(1-hydroxy-2-methylpropylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 12709011
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
6-imino-2,2,4,4-tetramethylcyclohexan-1-one
CID 57145358
(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid
CID 149073076
3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135896115
2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 162420861
(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one
CID 11776795
2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 170984767
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one (CID 137272905) is (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one is [H]/N=C1\CC(C)(C)CC(=O)\C1=C(/O)CO.
What is the InChIKey of (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is RFJQVOGBARZKNH-XSONURMYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2)3-6(11)9(7(13)4-10)8(14)5-12/h11-12,14H,3-5H2,1-2H3/b9-8-,11-6+.
What are the key properties of (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 197.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 137272905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).