1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C10H14ClNO — CID 130719261

IUPAC1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(C)Cl)c1C
InChIInChI=1S/C10H14ClNO/c1-5-9(8(4)13)7(3)12-10(5)6(2)11/h6,12H,1-4H3
InChIKeyVYXLXAGJMGADQF-UHFFFAOYSA-N
MW199.68 g/mol
LogP3.13
Rot. Bonds2

About 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 130719261) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID130719261
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(C)Cl)c1C
InChIInChI=1S/C10H14ClNO/c1-5-9(8(4)13)7(3)12-10(5)6(2)11/h6,12H,1-4H3
InChIKeyVYXLXAGJMGADQF-UHFFFAOYSA-N
XLogP3.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71680203
3,5-diacetyl-4,6-dimethyl-1H-pyridin-2-one
CID 15555017
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136328
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 91672513
1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone
CID 130006164
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
CID 119209304
4-acetyl-N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120651755
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120507986

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 130719261) is 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(C)Cl)c1C.
What is the InChIKey of 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is VYXLXAGJMGADQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO/c1-5-9(8(4)13)7(3)12-10(5)6(2)11/h6,12H,1-4H3.
What are the key properties of 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 199.68 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 130719261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).