2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone

C13H12ClNO — CID 89493422

IUPAC2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone
SMILESCc1cc(Cl)cc(CC(=O)n2cccc2)c1
InChIInChI=1S/C13H12ClNO/c1-10-6-11(8-12(14)7-10)9-13(16)15-4-2-3-5-15/h2-8H,9H2,1H3
InChIKeyVXVMRSZYJBGFTE-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.33
Rot. Bonds2

About 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone

2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone (PubChem CID 89493422) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone
PubChem CID89493422
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone
SMILESCc1cc(Cl)cc(CC(=O)n2cccc2)c1
InChIInChI=1S/C13H12ClNO/c1-10-6-11(8-12(14)7-10)9-13(16)15-4-2-3-5-15/h2-8H,9H2,1H3
InChIKeyVXVMRSZYJBGFTE-UHFFFAOYSA-N
XLogP3.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one
CID 130849296
1-(3-chloro-5-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412246
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
2-(3,5-dimethylphenyl)-1-piperidin-1-ylethanone;hydrochloride
CID 162318188
1-(3-chloro-5-methylphenyl)-2-(4-methylphenyl)ethanone
CID 81323175
1-(3-chloro-5-methylphenyl)-2-(4-chlorophenyl)ethanone
CID 81323958
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
O-[(3-chloro-5-methylphenyl)methyl]hydroxylamine
CID 117276898
1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036514
N-[(3-chloro-5-methylphenyl)methyl]-1-phenylmethanamine
CID 81324019
3-(3-chloro-5-methylphenyl)propan-1-amine
CID 83696794
1-(3,5-dichlorophenyl)-3-hydroxypropan-2-one
CID 69337464

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone (CID 89493422) is 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone is Cc1cc(Cl)cc(CC(=O)n2cccc2)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone?
The InChIKey is VXVMRSZYJBGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-10-6-11(8-12(14)7-10)9-13(16)15-4-2-3-5-15/h2-8H,9H2,1H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone?
2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone has a molecular weight of 233.70 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-1-pyrrol-1-ylethanone is sourced from PubChem (CID 89493422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).