2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C16H18BrNO2 — CID 135438883

IUPAC2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccc(Br)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18BrNO2/c1-10(18-12-6-4-11(17)5-7-12)15-13(19)8-16(2,3)9-14(15)20/h4-7,19H,8-9H2,1-3H3/b18-10+
InChIKeySVJXZDSSHLIKLD-VCHYOVAHSA-N
MW336.23 g/mol
LogP4.74
Rot. Bonds2

About 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135438883) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135438883
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccc(Br)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18BrNO2/c1-10(18-12-6-4-11(17)5-7-12)15-13(19)8-16(2,3)9-14(15)20/h4-7,19H,8-9H2,1-3H3/b18-10+
InChIKeySVJXZDSSHLIKLD-VCHYOVAHSA-N
XLogP4.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-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

4-(4-Bromo-phenylamino)-3-butyryl-6,6-dimethyl-2-oxo-cyclohex-3-enecarboxylic acid methyl ester
CID 135423517
5,5-Dimethyl-2-[1-(phenylamino)ethylidene]cyclohexane-1,3-dione
CID 135460472
2-(((4-Bromophenyl)amino)methylene)-5,5-dimethylcyclohexane-1,3-dione
CID 135463748
4-[(4-Bromophenyl)imino]-2,6-di-tert-butylcyclohexa-2,5-dien-1-one
CID 2870718
2-{[(2-Bromophenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135413445
2-[(3-Bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135619547
Cambridge id 5538117
CID 135399215
2-[(4-Bromoanilino)methylene]-1,3-cyclohexanedione
CID 135438960
5,5-Dimethyl-2-{[(2-methylphenyl)amino]ethylidene}cyclohexane-1,3-dione
CID 135402316
2-{1-[(3,4-Dimethylphenyl)amino]ethylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135442001
2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135459164
Cambridge id 5219956
CID 135500356

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135438883) is 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C/C(=N\c1ccc(Br)cc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SVJXZDSSHLIKLD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10(18-12-6-4-11(17)5-7-12)15-13(19)8-16(2,3)9-14(15)20/h4-7,19H,8-9H2,1-3H3/b18-10+.
What are the key properties of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 336.23 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135438883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).