ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate

C11H12N4O4 — CID 2831729

IUPACethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1C
InChIInChI=1S/C11H12N4O4/c1-3-19-11(16)9-8(12)7-4-6(15(17)18)5-13-10(7)14(9)2/h4-5H,3,12H2,1-2H3
InChIKeyNAEFISQWKNCPNW-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.24
Rot. Bonds3

About ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 2831729) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID2831729
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Nameethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1C
InChIInChI=1S/C11H12N4O4/c1-3-19-11(16)9-8(12)7-4-6(15(17)18)5-13-10(7)14(9)2/h4-5H,3,12H2,1-2H3
InChIKeyNAEFISQWKNCPNW-UHFFFAOYSA-N
XLogP1.24
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate (CID 2831729) is ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1C.
What is the InChIKey of ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is NAEFISQWKNCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-3-19-11(16)9-8(12)7-4-6(15(17)18)5-13-10(7)14(9)2/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2831729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).