ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate

C15H16N2O4 — CID 15814157

IUPACethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])c(C)cn1C
InChIInChI=1S/C15H16N2O4/c1-4-21-15(18)14-13(10(2)9-16(14)3)11-7-5-6-8-12(11)17(19)20/h5-9H,4H2,1-3H3
InChIKeyWNVAFRQFUJZSBW-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.09
Rot. Bonds4

About ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate

ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 15814157) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
PubChem CID15814157
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])c(C)cn1C
InChIInChI=1S/C15H16N2O4/c1-4-21-15(18)14-13(10(2)9-16(14)3)11-7-5-6-8-12(11)17(19)20/h5-9H,4H2,1-3H3
InChIKeyWNVAFRQFUJZSBW-UHFFFAOYSA-N
XLogP3.09
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.09
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

ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
CID 20515465
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
CID 143040412

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate (CID 15814157) is ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])c(C)cn1C.
What is the InChIKey of ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is WNVAFRQFUJZSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-4-21-15(18)14-13(10(2)9-16(14)3)11-7-5-6-8-12(11)17(19)20/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate?
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15814157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).