1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid

C20H18N2O4 — CID 57399615

IUPAC1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H18N2O4/c1-13-18(16-8-10-17(11-9-16)22(25)26)19(20(23)24)14(2)21(13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyQCONXDTVGZBBCZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.43
Rot. Bonds5

About 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid

1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid (PubChem CID 57399615) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid
PubChem CID57399615
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H18N2O4/c1-13-18(16-8-10-17(11-9-16)22(25)26)19(20(23)24)14(2)21(13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyQCONXDTVGZBBCZ-UHFFFAOYSA-N
XLogP4.43
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid (CID 57399615) is 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid?
The InChIKey is QCONXDTVGZBBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-18(16-8-10-17(11-9-16)22(25)26)19(20(23)24)14(2)21(13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid?
1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 57399615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).