2-nitropropanedioic acid

C3H3NO6 — CID 19816496

IUPAC2-nitropropanedioic acid
SMILESO=C(O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C3H3NO6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8)
InChIKeyKJBJCAJCBCPBGV-UHFFFAOYSA-N
MW149.06 g/mol
LogP-1.20
Rot. Bonds3

About 2-nitropropanedioic acid

2-nitropropanedioic acid (PubChem CID 19816496) has the molecular formula C3H3NO6 and a molecular weight of 149.06 g/mol. Its IUPAC name is 2-nitropropanedioic acid.

Molecular Properties

Compound Name2-nitropropanedioic acid
PubChem CID19816496
Molecular FormulaC3H3NO6
Molecular Weight149.06 g/mol
Exact Mass149.00
IUPAC Name2-nitropropanedioic acid
SMILESO=C(O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C3H3NO6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8)
InChIKeyKJBJCAJCBCPBGV-UHFFFAOYSA-N
XLogP-1.20
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.06
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-nitropropanedioic acid?
The IUPAC name of 2-nitropropanedioic acid (CID 19816496) is 2-nitropropanedioic acid.
What is the SMILES notation for 2-nitropropanedioic acid?
The canonical SMILES for 2-nitropropanedioic acid is O=C(O)C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropropanedioic acid?
The InChIKey is KJBJCAJCBCPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8).
What are the key properties of 2-nitropropanedioic acid?
2-nitropropanedioic acid has a molecular weight of 149.06 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropanedioic acid is sourced from PubChem (CID 19816496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).