methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate

C14H14N2O4 — CID 691295

IUPACmethyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-8-12(13(9(2)15-8)14(17)20-3)10-5-4-6-11(7-10)16(18)19/h4-7,15H,1-3H3
InChIKeyZNMYJAWCHLEZMB-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.99
Rot. Bonds3

About methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 691295) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate
PubChem CID691295
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-8-12(13(9(2)15-8)14(17)20-3)10-5-4-6-11(7-10)16(18)19/h4-7,15H,1-3H3
InChIKeyZNMYJAWCHLEZMB-UHFFFAOYSA-N
XLogP2.99
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate (CID 691295) is methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ZNMYJAWCHLEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-12(13(9(2)15-8)14(17)20-3)10-5-4-6-11(7-10)16(18)19/h4-7,15H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 691295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).