ethyl 1-methyl-4-nitropyrrole-2-carboxylate

C8H10N2O4 — CID 10442704

IUPACethyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3
InChIKeyXOLGKCDCFJPOEY-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.11
Rot. Bonds3

About ethyl 1-methyl-4-nitropyrrole-2-carboxylate

ethyl 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 10442704) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is ethyl 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID10442704
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Nameethyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3
InChIKeyXOLGKCDCFJPOEY-UHFFFAOYSA-N
XLogP1.11
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.11
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-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-nitropyrrole-2-carboxylate (CID 10442704) is ethyl 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-nitropyrrole-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of ethyl 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is XOLGKCDCFJPOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-nitropyrrole-2-carboxylate?
ethyl 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 198.18 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 10442704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).