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

C12H10N2O4 — CID 14270008

IUPACmethyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O4/c1-18-12(15)11-3-2-8-13(11)9-4-6-10(7-5-9)14(16)17/h2-8H,1H3
InChIKeyXBZDGDGOAYURHR-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.17
Rot. Bonds3

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

methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 14270008) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
PubChem CID14270008
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O4/c1-18-12(15)11-3-2-8-13(11)9-4-6-10(7-5-9)14(16)17/h2-8H,1H3
InChIKeyXBZDGDGOAYURHR-UHFFFAOYSA-N
XLogP2.17
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.17
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 methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate (CID 14270008) is methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is XBZDGDGOAYURHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-12(15)11-3-2-8-13(11)9-4-6-10(7-5-9)14(16)17/h2-8H,1H3.
What are the key properties of methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 14270008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).