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

C7H8ClNO — CID 167492844

IUPAC1-(3-chloro-1H-pyrrol-2-yl)propan-1-one
SMILESCCC(=O)c1[nH]ccc1Cl
InChIInChI=1S/C7H8ClNO/c1-2-6(10)7-5(8)3-4-9-7/h3-4,9H,2H2,1H3
InChIKeyMFNBWWREBVOBFI-UHFFFAOYSA-N
MW157.60 g/mol
LogP2.26
Rot. Bonds2

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

1-(3-chloro-1H-pyrrol-2-yl)propan-1-one (PubChem CID 167492844) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloro-1H-pyrrol-2-yl)propan-1-one
PubChem CID167492844
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name1-(3-chloro-1H-pyrrol-2-yl)propan-1-one
SMILESCCC(=O)c1[nH]ccc1Cl
InChIInChI=1S/C7H8ClNO/c1-2-6(10)7-5(8)3-4-9-7/h3-4,9H,2H2,1H3
InChIKeyMFNBWWREBVOBFI-UHFFFAOYSA-N
XLogP2.26
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one (CID 167492844) is 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one is CCC(=O)c1[nH]ccc1Cl.
What is the InChIKey of 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is MFNBWWREBVOBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO/c1-2-6(10)7-5(8)3-4-9-7/h3-4,9H,2H2,1H3.
What are the key properties of 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one?
1-(3-chloro-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 157.60 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 167492844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).