(Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid

C10H8N2O6 — CID 5333438

IUPAC(Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O6/c13-6-1-2-8(12(17)18)7(5-6)11-9(14)3-4-10(15)16/h1-5,13H,(H,11,14)(H,15,16)/b4-3-
InChIKeyBJBBZPROXHUOGW-ARJAWSKDSA-N
MW252.18 g/mol
LogP0.88
Rot. Bonds4

About (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid

(Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 5333438) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID5333438
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name(Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O6/c13-6-1-2-8(12(17)18)7(5-6)11-9(14)3-4-10(15)16/h1-5,13H,(H,11,14)(H,15,16)/b4-3-
InChIKeyBJBBZPROXHUOGW-ARJAWSKDSA-N
XLogP0.88
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid (CID 5333438) is (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is BJBBZPROXHUOGW-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H8N2O6/c13-6-1-2-8(12(17)18)7(5-6)11-9(14)3-4-10(15)16/h1-5,13H,(H,11,14)(H,15,16)/b4-3-.
What are the key properties of (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid?
(Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 252.18 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-hydroxy-2-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5333438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).