4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid

C20H15N3O4 — CID 143040561

IUPAC4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid
SMILESCc1c(C#N)c(-c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H15N3O4/c1-12-17(11-21)18(19(20(24)25)22(12)2)14-8-6-13(7-9-14)15-4-3-5-16(10-15)23(26)27/h3-10H,1-2H3,(H,24,25)
InChIKeyXESSSEZKDPYLPD-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.15
Rot. Bonds4

About 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid

4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 143040561) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID143040561
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid
SMILESCc1c(C#N)c(-c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H15N3O4/c1-12-17(11-21)18(19(20(24)25)22(12)2)14-8-6-13(7-9-14)15-4-3-5-16(10-15)23(26)27/h3-10H,1-2H3,(H,24,25)
InChIKeyXESSSEZKDPYLPD-UHFFFAOYSA-N
XLogP4.15
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
CID 143040639
4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane
CID 143040288
4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
CID 70334798
2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 154734310
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid (CID 143040561) is 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid is Cc1c(C#N)c(-c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is XESSSEZKDPYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-12-17(11-21)18(19(20(24)25)22(12)2)14-8-6-13(7-9-14)15-4-3-5-16(10-15)23(26)27/h3-10H,1-2H3,(H,24,25).
What are the key properties of 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid?
4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143040561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).