(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium

C7H5N3O5 — CID 173344465

IUPAC(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium
SMILESO=C(O)c1ccc(/[N+]([O-])=N/[N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O5/c11-7(12)5-1-3-6(4-2-5)9(13)8-10(14)15/h1-4H,(H,11,12)/b9-8-
InChIKeyDZFQCGKYBIXWKQ-HJWRWDBZSA-N
MW211.13 g/mol
LogP1.17
Rot. Bonds3

About (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium

(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium (PubChem CID 173344465) has the molecular formula C7H5N3O5 and a molecular weight of 211.13 g/mol. Its IUPAC name is (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium
PubChem CID173344465
Molecular FormulaC7H5N3O5
Molecular Weight211.13 g/mol
Exact Mass211.02
IUPAC Name(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium
SMILESO=C(O)c1ccc(/[N+]([O-])=N/[N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O5/c11-7(12)5-1-3-6(4-2-5)9(13)8-10(14)15/h1-4H,(H,11,12)/b9-8-
InChIKeyDZFQCGKYBIXWKQ-HJWRWDBZSA-N
XLogP1.17
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'N-nitroso', '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-carboxyphenyl)-nitroimino-oxidoazanium?
The IUPAC name of (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium (CID 173344465) is (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium.
What is the SMILES notation for (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium?
The canonical SMILES for (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium is O=C(O)c1ccc(/[N+]([O-])=N/[N+](=O)[O-])cc1.
What is the InChIKey of (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium?
The InChIKey is DZFQCGKYBIXWKQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C7H5N3O5/c11-7(12)5-1-3-6(4-2-5)9(13)8-10(14)15/h1-4H,(H,11,12)/b9-8-.
What are the key properties of (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium?
(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium has a molecular weight of 211.13 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium is sourced from PubChem (CID 173344465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).