(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile

C17H17ClN2 — CID 98201272

IUPAC(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCCn1c(C)cc(/C=C(/C#N)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H17ClN2/c1-4-20-12(2)9-15(13(20)3)10-16(11-19)14-5-7-17(18)8-6-14/h5-10H,4H2,1-3H3/b16-10-
InChIKeyUNDVSPDQGQCJIY-YBEGLDIGSA-N
MW284.79 g/mol
LogP4.84
Rot. Bonds3

About (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 98201272) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID98201272
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCCn1c(C)cc(/C=C(/C#N)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H17ClN2/c1-4-20-12(2)9-15(13(20)3)10-16(11-19)14-5-7-17(18)8-6-14/h5-10H,4H2,1-3H3/b16-10-
InChIKeyUNDVSPDQGQCJIY-YBEGLDIGSA-N
XLogP4.84
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.84
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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Related Compounds

3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 3959154
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 3920528
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 1292192
3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3936351
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile (CID 98201272) is (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile is CCn1c(C)cc(/C=C(/C#N)c2ccc(Cl)cc2)c1C.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is UNDVSPDQGQCJIY-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-4-20-12(2)9-15(13(20)3)10-16(11-19)14-5-7-17(18)8-6-14/h5-10H,4H2,1-3H3/b16-10-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 284.79 g/mol, XLogP of 4.84, 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-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 98201272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).