4-(3-nitroanilino)-4-oxobut-2-enoic acid

C10H8N2O5 — CID 668199

IUPAC4-(3-nitroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)
InChIKeyMZRKEXUFISGDKS-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.17
Rot. Bonds4

About 4-(3-nitroanilino)-4-oxobut-2-enoic acid

4-(3-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 668199) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 4-(3-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID668199
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name4-(3-nitroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)
InChIKeyMZRKEXUFISGDKS-UHFFFAOYSA-N
XLogP1.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-(3-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-nitroanilino)-4-oxobut-2-enoic acid (CID 668199) is 4-(3-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-nitroanilino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is MZRKEXUFISGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15).
What are the key properties of 4-(3-nitroanilino)-4-oxobut-2-enoic acid?
4-(3-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 236.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).