ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

C16H18N2O4 — CID 23030191

IUPACethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIInChI=1S/C16H18N2O4/c1-5-22-16(19)15-11(3)17(4)10(2)14(15)12-6-8-13(9-7-12)18(20)21/h6-9H,5H2,1-4H3
InChIKeyGWAMSPSBBZHZRN-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.39
Rot. Bonds4

About ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 23030191) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
PubChem CID23030191
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIInChI=1S/C16H18N2O4/c1-5-22-16(19)15-11(3)17(4)10(2)14(15)12-6-8-13(9-7-12)18(20)21/h6-9H,5H2,1-4H3
InChIKeyGWAMSPSBBZHZRN-UHFFFAOYSA-N
XLogP3.39
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (CID 23030191) is ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is GWAMSPSBBZHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-5-22-16(19)15-11(3)17(4)10(2)14(15)12-6-8-13(9-7-12)18(20)21/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 23030191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).