(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium

C9H10N4O6 — CID 135446131

IUPAC(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium
SMILESCC(C(=O)O)N(c1ccc([N+](=O)[O-])cc1)/[N+]([O-])=N/O
InChIInChI=1S/C9H10N4O6/c1-6(9(14)15)11(13(19)10-16)7-2-4-8(5-3-7)12(17)18/h2-6,16H,1H3,(H,14,15)/b13-10-
InChIKeyWCLQSVTZHDGPTA-RAXLEYEMSA-N
MW270.20 g/mol
LogP1.14
Rot. Bonds5

About (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium

(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium (PubChem CID 135446131) has the molecular formula C9H10N4O6 and a molecular weight of 270.20 g/mol. Its IUPAC name is (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium
PubChem CID135446131
Molecular FormulaC9H10N4O6
Molecular Weight270.20 g/mol
Exact Mass270.06
IUPAC Name(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium
SMILESCC(C(=O)O)N(c1ccc([N+](=O)[O-])cc1)/[N+]([O-])=N/O
InChIInChI=1S/C9H10N4O6/c1-6(9(14)15)11(13(19)10-16)7-2-4-8(5-3-7)12(17)18/h2-6,16H,1H3,(H,14,15)/b13-10-
InChIKeyWCLQSVTZHDGPTA-RAXLEYEMSA-N
XLogP1.14
TPSA142.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium?
The IUPAC name of (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium (CID 135446131) is (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium?
The canonical SMILES for (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium is CC(C(=O)O)N(c1ccc([N+](=O)[O-])cc1)/[N+]([O-])=N/O.
What is the InChIKey of (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium?
The InChIKey is WCLQSVTZHDGPTA-RAXLEYEMSA-N. The full InChI is InChI=1S/C9H10N4O6/c1-6(9(14)15)11(13(19)10-16)7-2-4-8(5-3-7)12(17)18/h2-6,16H,1H3,(H,14,15)/b13-10-.
What are the key properties of (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium?
(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium has a molecular weight of 270.20 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 135446131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).