ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate

C14H14N2O4 — CID 170872126

IUPACethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-3-20-14(17)12-5-4-8-15(12)11-7-6-10(2)9-13(11)16(18)19/h4-9H,3H2,1-2H3
InChIKeyPMXDHQWKRHREQP-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.87
Rot. Bonds4

About ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate

ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 170872126) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
PubChem CID170872126
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-3-20-14(17)12-5-4-8-15(12)11-7-6-10(2)9-13(11)16(18)19/h4-9H,3H2,1-2H3
InChIKeyPMXDHQWKRHREQP-UHFFFAOYSA-N
XLogP2.87
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
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'}

Analyze ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
CID 2742071
1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine
CID 170865038
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 5154245
ethyl 5-methyl-4-nitro-1-propylpyrrole-2-carboxylate
CID 852010
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate (CID 170872126) is ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate is CCOC(=O)c1cccn1-c1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is PMXDHQWKRHREQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(17)12-5-4-8-15(12)11-7-6-10(2)9-13(11)16(18)19/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate?
ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 170872126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).