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

C14H14N2O4 — CID 14643807

IUPACethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C14H14N2O4/c1-3-20-14(17)13-8-11(9-15(13)2)10-4-6-12(7-5-10)16(18)19/h4-9H,3H2,1-2H3
InChIKeyBTIQKNSJCKCTHK-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.78
Rot. Bonds4

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

ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 14643807) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
PubChem CID14643807
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C14H14N2O4/c1-3-20-14(17)13-8-11(9-15(13)2)10-4-6-12(7-5-10)16(18)19/h4-9H,3H2,1-2H3
InChIKeyBTIQKNSJCKCTHK-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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'}

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Related Compounds

diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 139676453
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
CID 121223294
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
CID 46944533
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate (CID 14643807) is ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is BTIQKNSJCKCTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(17)13-8-11(9-15(13)2)10-4-6-12(7-5-10)16(18)19/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate?
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 14643807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).