2-[(3-nitrophenyl)methylidene]propanedioic acid

C10H7NO6 — CID 4202587

IUPAC2-[(3-nitrophenyl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H7NO6/c12-9(13)8(10(14)15)5-6-2-1-3-7(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15)
InChIKeyJOIBGDDMIIHRSZ-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.15
Rot. Bonds4

About 2-[(3-nitrophenyl)methylidene]propanedioic acid

2-[(3-nitrophenyl)methylidene]propanedioic acid (PubChem CID 4202587) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylidene]propanedioic acid
PubChem CID4202587
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name2-[(3-nitrophenyl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H7NO6/c12-9(13)8(10(14)15)5-6-2-1-3-7(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15)
InChIKeyJOIBGDDMIIHRSZ-UHFFFAOYSA-N
XLogP1.15
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[(3-nitrophenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[(3-nitrophenyl)methylidene]propanedioic acid (CID 4202587) is 2-[(3-nitrophenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(3-nitrophenyl)methylidene]propanedioic acid is O=C(O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-nitrophenyl)methylidene]propanedioic acid?
The InChIKey is JOIBGDDMIIHRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-9(13)8(10(14)15)5-6-2-1-3-7(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15).
What are the key properties of 2-[(3-nitrophenyl)methylidene]propanedioic acid?
2-[(3-nitrophenyl)methylidene]propanedioic acid has a molecular weight of 237.17 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylidene]propanedioic acid is sourced from PubChem (CID 4202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).