ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate

C14H14N2O4 — CID 15926189

IUPACethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-3-20-14(17)13-12(9(2)8-15-13)10-6-4-5-7-11(10)16(18)19/h4-8,15H,3H2,1-2H3
InChIKeyKUBKUPBQPMCLHZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.08
Rot. Bonds4

About ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate

ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 15926189) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate
PubChem CID15926189
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-3-20-14(17)13-12(9(2)8-15-13)10-6-4-5-7-11(10)16(18)19/h4-8,15H,3H2,1-2H3
InChIKeyKUBKUPBQPMCLHZ-UHFFFAOYSA-N
XLogP3.08
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.08
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

Ethyl 5-nitro-1H-indole-2-carboxylate
CID 280312
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate
CID 7859422
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
Ethyl 4,5,6,7-Tetrahydroisoindole-1-carboxylate
CID 10035498
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
(4-Nitrophenyl)methyl pyridine-2-carboxylate
CID 501281
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
ethyl 4-[(6-cyano-3-pyridinyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156009525
ethyl 3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156009985
ethyl 3,5-dimethyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156011562
ethyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156014836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate (CID 15926189) is ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is KUBKUPBQPMCLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(17)13-12(9(2)8-15-13)10-6-4-5-7-11(10)16(18)19/h4-8,15H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate?
ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15926189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).