1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione

C14H12ClNO2 — CID 2106547

IUPAC1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2/c15-11-5-3-10(4-6-11)13(17)7-8-14(18)12-2-1-9-16-12/h1-6,9,16H,7-8H2
InChIKeyPQIBEGDCDOUJKM-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.51
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione

1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione (PubChem CID 2106547) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione
PubChem CID2106547
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2/c15-11-5-3-10(4-6-11)13(17)7-8-14(18)12-2-1-9-16-12/h1-6,9,16H,7-8H2
InChIKeyPQIBEGDCDOUJKM-UHFFFAOYSA-N
XLogP3.51
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione (CID 2106547) is 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione?
The InChIKey is PQIBEGDCDOUJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-11-5-3-10(4-6-11)13(17)7-8-14(18)12-2-1-9-16-12/h1-6,9,16H,7-8H2.
What are the key properties of 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione?
1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione has a molecular weight of 261.71 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(1H-pyrrol-2-yl)butane-1,4-dione is sourced from PubChem (CID 2106547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).