4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid

C15H13ClN2O6 — CID 157316589

IUPAC4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O)c1-c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O6/c1-3-24-15(21)12-11(10(14(19)20)7(2)17-12)8-5-4-6-9(16)13(8)18(22)23/h4-6,17H,3H2,1-2H3,(H,19,20)
InChIKeyBDQZDJNREMNDRE-UHFFFAOYSA-N
MW352.73 g/mol
LogP3.43
Rot. Bonds5

About 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid

4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 157316589) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID157316589
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O)c1-c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O6/c1-3-24-15(21)12-11(10(14(19)20)7(2)17-12)8-5-4-6-9(16)13(8)18(22)23/h4-6,17H,3H2,1-2H3,(H,19,20)
InChIKeyBDQZDJNREMNDRE-UHFFFAOYSA-N
XLogP3.43
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 154182587
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
CID 132529914
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6218133
4-O-[(1S)-1-(2-chlorophenyl)ethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198823
ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51258320
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate
CID 10356065
ethyl 3-bromo-2-nitrobenzoate
CID 46311278

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid (CID 157316589) is 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid is CCOC(=O)c1[nH]c(C)c(C(=O)O)c1-c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is BDQZDJNREMNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6/c1-3-24-15(21)12-11(10(14(19)20)7(2)17-12)8-5-4-6-9(16)13(8)18(22)23/h4-6,17H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid?
4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 352.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 157316589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).