3-pyrrol-1-ylbutanoyl chloride

C8H10ClNO — CID 54402977

IUPAC3-pyrrol-1-ylbutanoyl chloride
SMILESCC(CC(=O)Cl)n1cccc1
InChIInChI=1S/C8H10ClNO/c1-7(6-8(9)11)10-4-2-3-5-10/h2-5,7H,6H2,1H3
InChIKeyVOSYYKBUVFUVNU-UHFFFAOYSA-N
MW171.63 g/mol
LogP2.20
Rot. Bonds3

About 3-pyrrol-1-ylbutanoyl chloride

3-pyrrol-1-ylbutanoyl chloride (PubChem CID 54402977) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-pyrrol-1-ylbutanoyl chloride.

Molecular Properties

Compound Name3-pyrrol-1-ylbutanoyl chloride
PubChem CID54402977
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name3-pyrrol-1-ylbutanoyl chloride
SMILESCC(CC(=O)Cl)n1cccc1
InChIInChI=1S/C8H10ClNO/c1-7(6-8(9)11)10-4-2-3-5-10/h2-5,7H,6H2,1H3
InChIKeyVOSYYKBUVFUVNU-UHFFFAOYSA-N
XLogP2.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(pyrrol-1-yl)butan-1-one
CID 135036622
3-pyrrol-1-ylbutanehydrazide;hydrochloride
CID 130629139
2-(3-pyrrol-1-ylbutanoylamino)propanoic acid
CID 115731110
N-(4,6-dimethyl-2-pyridinyl)-3-pyrrol-1-ylbutanamide
CID 174332471
(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate
CID 71987436
N-[(2-hydroxycyclohexyl)methyl]-3-pyrrol-1-ylbutanamide
CID 102554678
(3R)-N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-pyrrol-1-ylbutanamide
CID 124858946
N-(4-ethoxyphenyl)-N-methyl-3-pyrrol-1-ylbutanamide
CID 71930249
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
1-(4,4-difluorobutan-2-yl)pyrrole
CID 130621780
ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
CID 42579739
ethyl (2S)-3-methyl-2-pyrrol-1-ylpentanoate
CID 17389832

Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylbutanoyl chloride?
The IUPAC name of 3-pyrrol-1-ylbutanoyl chloride (CID 54402977) is 3-pyrrol-1-ylbutanoyl chloride.
What is the SMILES notation for 3-pyrrol-1-ylbutanoyl chloride?
The canonical SMILES for 3-pyrrol-1-ylbutanoyl chloride is CC(CC(=O)Cl)n1cccc1.
What is the InChIKey of 3-pyrrol-1-ylbutanoyl chloride?
The InChIKey is VOSYYKBUVFUVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-7(6-8(9)11)10-4-2-3-5-10/h2-5,7H,6H2,1H3.
What are the key properties of 3-pyrrol-1-ylbutanoyl chloride?
3-pyrrol-1-ylbutanoyl chloride has a molecular weight of 171.63 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylbutanoyl chloride is sourced from PubChem (CID 54402977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).