N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide

C16H18N2O3 — CID 137346480

IUPACN-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide
SMILES[H]/N=C(\NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7,19H,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyOOUWONJHYOAQNL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.59
Rot. Bonds2

About N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide

N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide (PubChem CID 137346480) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide
PubChem CID137346480
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide
SMILES[H]/N=C(\NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7,19H,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyOOUWONJHYOAQNL-UHFFFAOYSA-N
XLogP2.59
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide?
The IUPAC name of N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide (CID 137346480) is N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide.
What is the SMILES notation for N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide?
The canonical SMILES for N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide is [H]/N=C(\NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide?
The InChIKey is OOUWONJHYOAQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7,19H,8-9H2,1-2H3,(H2,17,18,21).
What are the key properties of N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide?
N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide has a molecular weight of 286.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboximidoyl)benzamide is sourced from PubChem (CID 137346480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).