3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one

C13H14ClNO — CID 888796

IUPAC3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one
SMILESCc1c(Cl)cccc1NC1=CC(=O)CCC1
InChIInChI=1S/C13H14ClNO/c1-9-12(14)6-3-7-13(9)15-10-4-2-5-11(16)8-10/h3,6-8,15H,2,4-5H2,1H3
InChIKeyVMWSQKYLZIZIKQ-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.70
Rot. Bonds2

About 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one

3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one (PubChem CID 888796) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one
PubChem CID888796
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one
SMILESCc1c(Cl)cccc1NC1=CC(=O)CCC1
InChIInChI=1S/C13H14ClNO/c1-9-12(14)6-3-7-13(9)15-10-4-2-5-11(16)8-10/h3,6-8,15H,2,4-5H2,1H3
InChIKeyVMWSQKYLZIZIKQ-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011354
2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one
CID 3723029
4-N-(3-chloro-2-methylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027234
CID 59528238
CID 59528238
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39889362
N-(3-chloro-2-methylphenyl)methanesulfonamide
CID 669020
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648896
N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-1,3,4-oxadiazol-2-amine
CID 141363682
3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline
CID 129451795
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one?
The IUPAC name of 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one (CID 888796) is 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one?
The canonical SMILES for 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one is Cc1c(Cl)cccc1NC1=CC(=O)CCC1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one?
The InChIKey is VMWSQKYLZIZIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-12(14)6-3-7-13(9)15-10-4-2-5-11(16)8-10/h3,6-8,15H,2,4-5H2,1H3.
What are the key properties of 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one?
3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 888796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).