2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid

C19H16N2O4 — CID 18522188

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O4/c1-13-17(19(22)23)11-18(15-7-3-2-4-8-15)20(13)12-14-6-5-9-16(10-14)21(24)25/h2-11H,12H2,1H3,(H,22,23)
InChIKeyYSBATWHBADRPLN-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.12
Rot. Bonds5

About 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid

2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid (PubChem CID 18522188) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
PubChem CID18522188
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O4/c1-13-17(19(22)23)11-18(15-7-3-2-4-8-15)20(13)12-14-6-5-9-16(10-14)21(24)25/h2-11H,12H2,1H3,(H,22,23)
InChIKeyYSBATWHBADRPLN-UHFFFAOYSA-N
XLogP4.12
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.12
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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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799937
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
1-(furan-2-ylmethyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3346250
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3863533
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid (CID 18522188) is 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2)n1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid?
The InChIKey is YSBATWHBADRPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13-17(19(22)23)11-18(15-7-3-2-4-8-15)20(13)12-14-6-5-9-16(10-14)21(24)25/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid?
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 18522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).