(Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile

C16H13ClN2O — CID 11558282

IUPAC(Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile
SMILESCCC(=O)n1cccc1/C=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c1-2-16(20)19-9-3-4-15(19)10-13(11-18)12-5-7-14(17)8-6-12/h3-10H,2H2,1H3/b13-10+
InChIKeyMPSSJSGRJBTZPW-JLHYYAGUSA-N
MW284.75 g/mol
LogP4.26
Rot. Bonds3

About (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile (PubChem CID 11558282) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile
PubChem CID11558282
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name(Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile
SMILESCCC(=O)n1cccc1/C=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c1-2-16(20)19-9-3-4-15(19)10-13(11-18)12-5-7-14(17)8-6-12/h3-10H,2H2,1H3/b13-10+
InChIKeyMPSSJSGRJBTZPW-JLHYYAGUSA-N
XLogP4.26
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile (CID 11558282) is (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile is CCC(=O)n1cccc1/C=C(\C#N)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile?
The InChIKey is MPSSJSGRJBTZPW-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-2-16(20)19-9-3-4-15(19)10-13(11-18)12-5-7-14(17)8-6-12/h3-10H,2H2,1H3/b13-10+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile has a molecular weight of 284.75 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-(1-propanoylpyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11558282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).