methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate

C16H20ClNO3 — CID 91150342

IUPACmethyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)/C(CC(=O)C(C)(C)C)=N\c1ccc(Cl)cc1C
InChIInChI=1S/C16H20ClNO3/c1-10-8-11(17)6-7-12(10)18-13(15(20)21-5)9-14(19)16(2,3)4/h6-8H,9H2,1-5H3/b18-13-
InChIKeyAMANBWGUHDICEO-AQTBWJFISA-N
MW309.79 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate

methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate (PubChem CID 91150342) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate
PubChem CID91150342
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namemethyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)/C(CC(=O)C(C)(C)C)=N\c1ccc(Cl)cc1C
InChIInChI=1S/C16H20ClNO3/c1-10-8-11(17)6-7-12(10)18-13(15(20)21-5)9-14(19)16(2,3)4/h6-8H,9H2,1-5H3/b18-13-
InChIKeyAMANBWGUHDICEO-AQTBWJFISA-N
XLogP3.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)butan-2-imine
CID 138749574
methyl N-(4-chloro-2-methylphenyl)ethanimidothioate
CID 163694304
1-(2-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one
CID 157493136
N-tert-butyl-2-(4-chloro-2-methylphenyl)acetamide
CID 67968196
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009
N'-(4-chloro-2-methylphenyl)cyclohexanecarboximidamide
CID 114256582
methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
2-(5-chloro-2-methoxyanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 7694831
methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate
CID 114075919
dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate
CID 91245516
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate (CID 91150342) is methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate is COC(=O)/C(CC(=O)C(C)(C)C)=N\c1ccc(Cl)cc1C.
What is the InChIKey of methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate?
The InChIKey is AMANBWGUHDICEO-AQTBWJFISA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-8-11(17)6-7-12(10)18-13(15(20)21-5)9-14(19)16(2,3)4/h6-8H,9H2,1-5H3/b18-13-.
What are the key properties of methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate?
methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate has a molecular weight of 309.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-methylphenyl)imino-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 91150342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).