1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one

C8H10ClNO — CID 158639460

IUPAC1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one
SMILESCCC(=O)C1=NCC(C)=C1Cl
InChIInChI=1S/C8H10ClNO/c1-3-6(11)8-7(9)5(2)4-10-8/h3-4H2,1-2H3
InChIKeyVHPAMYRNZWOIKF-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.93
Rot. Bonds2

About 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one

1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one (PubChem CID 158639460) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one
PubChem CID158639460
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one
SMILESCCC(=O)C1=NCC(C)=C1Cl
InChIInChI=1S/C8H10ClNO/c1-3-6(11)8-7(9)5(2)4-10-8/h3-4H2,1-2H3
InChIKeyVHPAMYRNZWOIKF-UHFFFAOYSA-N
XLogP1.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-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

(Z)-4-chloro-5-cyclopropyl-3-methyliminohex-4-en-2-one
CID 156282426
1-(3-ethyl-4-methyl-2H-pyrrol-5-yl)ethanone
CID 158691785

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one?
The IUPAC name of 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one (CID 158639460) is 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one?
The canonical SMILES for 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one is CCC(=O)C1=NCC(C)=C1Cl.
What is the InChIKey of 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one?
The InChIKey is VHPAMYRNZWOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-3-6(11)8-7(9)5(2)4-10-8/h3-4H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one?
1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one has a molecular weight of 171.63 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methyl-2H-pyrrol-5-yl)propan-1-one is sourced from PubChem (CID 158639460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).