3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid

C20H13N3O4 — CID 124549381

IUPAC3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
SMILESN#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O4/c21-13-16(14-4-1-7-19(10-14)23(26)27)12-18-8-3-9-22(18)17-6-2-5-15(11-17)20(24)25/h1-12H,(H,24,25)/b16-12-
InChIKeyPZIYKNAPVWKCCG-VBKFSLOCSA-N
MW359.34 g/mol
LogP4.15
Rot. Bonds5

About 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid (PubChem CID 124549381) has the molecular formula C20H13N3O4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
PubChem CID124549381
Molecular FormulaC20H13N3O4
Molecular Weight359.34 g/mol
Exact Mass359.09
IUPAC Name3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
SMILESN#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O4/c21-13-16(14-4-1-7-19(10-14)23(26)27)12-18-8-3-9-22(18)17-6-2-5-15(11-17)20(24)25/h1-12H,(H,24,25)/b16-12-
InChIKeyPZIYKNAPVWKCCG-VBKFSLOCSA-N
XLogP4.15
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3941777
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237677
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3921304

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid (CID 124549381) is 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid is N#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is PZIYKNAPVWKCCG-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H13N3O4/c21-13-16(14-4-1-7-19(10-14)23(26)27)12-18-8-3-9-22(18)17-6-2-5-15(11-17)20(24)25/h1-12H,(H,24,25)/b16-12-.
What are the key properties of 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 359.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124549381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).