2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile

C19H12ClN3O2 — CID 3921304

IUPAC2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C19H12ClN3O2/c20-19-6-2-1-5-18(19)14(13-21)12-17-4-3-11-22(17)15-7-9-16(10-8-15)23(24)25/h1-12H
InChIKeyGWDJDLSSXKGBSE-UHFFFAOYSA-N
MW349.78 g/mol
LogP5.10
Rot. Bonds4

About 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 3921304) has the molecular formula C19H12ClN3O2 and a molecular weight of 349.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID3921304
Molecular FormulaC19H12ClN3O2
Molecular Weight349.78 g/mol
Exact Mass349.06
IUPAC Name2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C19H12ClN3O2/c20-19-6-2-1-5-18(19)14(13-21)12-17-4-3-11-22(17)15-7-9-16(10-8-15)23(24)25/h1-12H
InChIKeyGWDJDLSSXKGBSE-UHFFFAOYSA-N
XLogP5.10
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 4597635
3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3337438
(E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6196413
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
(E)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 21375350
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3941777
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
CID 4010781

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile (CID 3921304) is 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is N#CC(=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is GWDJDLSSXKGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2/c20-19-6-2-1-5-18(19)14(13-21)12-17-4-3-11-22(17)15-7-9-16(10-8-15)23(24)25/h1-12H.
What are the key properties of 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 349.78 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3921304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).