2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid

C13H12N2O10 — CID 175299983

IUPAC2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccnc(C(CC(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O10/c16-8(17)3-6(12(20)21)5-1-2-14-10(11(5)15(24)25)7(13(22)23)4-9(18)19/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyZDNBSSHTLFXJQW-UHFFFAOYSA-N
MW356.24 g/mol
LogP0.28
Rot. Bonds9

About 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid

2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid (PubChem CID 175299983) has the molecular formula C13H12N2O10 and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid
PubChem CID175299983
Molecular FormulaC13H12N2O10
Molecular Weight356.24 g/mol
Exact Mass356.05
IUPAC Name2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccnc(C(CC(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O10/c16-8(17)3-6(12(20)21)5-1-2-14-10(11(5)15(24)25)7(13(22)23)4-9(18)19/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyZDNBSSHTLFXJQW-UHFFFAOYSA-N
XLogP0.28
TPSA205.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 50.28
H-Bond Donors ≤ 54
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 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid?
The IUPAC name of 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid (CID 175299983) is 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid.
What is the SMILES notation for 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid?
The canonical SMILES for 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid is O=C(O)CC(C(=O)O)c1ccnc(C(CC(=O)O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid?
The InChIKey is ZDNBSSHTLFXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O10/c16-8(17)3-6(12(20)21)5-1-2-14-10(11(5)15(24)25)7(13(22)23)4-9(18)19/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid?
2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid has a molecular weight of 356.24 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid is sourced from PubChem (CID 175299983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).