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

C20H13N3O3 — CID 3527060

IUPAC2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C20H13N3O3/c21-14-16(20(24)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(13-18)23(25)26/h1-13H
InChIKeyRYOYXIHLRGEDLN-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.18
Rot. Bonds5

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

2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 3527060) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID3527060
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C20H13N3O3/c21-14-16(20(24)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(13-18)23(25)26/h1-13H
InChIKeyRYOYXIHLRGEDLN-UHFFFAOYSA-N
XLogP4.18
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237677
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
(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
2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 21382742
(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 142674857
2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333189
2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile
CID 3991324
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3941777
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333178

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile (CID 3527060) is 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is N#CC(=Cc1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is RYOYXIHLRGEDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-14-16(20(24)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(13-18)23(25)26/h1-13H.
What are the key properties of 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 343.34 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3527060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).