(E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile

C18H19ClN2 — CID 954087

IUPAC(E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1C(C)C
InChIInChI=1S/C18H19ClN2/c1-12(2)21-13(3)9-16(14(21)4)10-17(11-20)15-5-7-18(19)8-6-15/h5-10,12H,1-4H3/b17-10-
InChIKeyAZKLMXIAYFTKBR-YVLHZVERSA-N
MW298.82 g/mol
LogP5.40
Rot. Bonds3

About (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 954087) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile
PubChem CID954087
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name(E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1C(C)C
InChIInChI=1S/C18H19ClN2/c1-12(2)21-13(3)9-16(14(21)4)10-17(11-20)15-5-7-18(19)8-6-15/h5-10,12H,1-4H3/b17-10-
InChIKeyAZKLMXIAYFTKBR-YVLHZVERSA-N
XLogP5.40
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile (CID 954087) is (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1C(C)C.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is AZKLMXIAYFTKBR-YVLHZVERSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-12(2)21-13(3)9-16(14(21)4)10-17(11-20)15-5-7-18(19)8-6-15/h5-10,12H,1-4H3/b17-10-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 298.82 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 954087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).