(4-carboxyphenyl)-imino-oxidoazanium

C7H6N2O3 — CID 149192607

IUPAC(4-carboxyphenyl)-imino-oxidoazanium
SMILES[H]/N=[N+](\[O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/C7H6N2O3/c8-9(12)6-3-1-5(2-4-6)7(10)11/h1-4,8H,(H,10,11)/b9-8-
InChIKeyOBDORMRGVUPKCO-HJWRWDBZSA-N
MW166.14 g/mol
LogP1.56
Rot. Bonds2

About (4-carboxyphenyl)-imino-oxidoazanium

(4-carboxyphenyl)-imino-oxidoazanium (PubChem CID 149192607) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is (4-carboxyphenyl)-imino-oxidoazanium.

Molecular Properties

Compound Name(4-carboxyphenyl)-imino-oxidoazanium
PubChem CID149192607
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name(4-carboxyphenyl)-imino-oxidoazanium
SMILES[H]/N=[N+](\[O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/C7H6N2O3/c8-9(12)6-3-1-5(2-4-6)7(10)11/h1-4,8H,(H,10,11)/b9-8-
InChIKeyOBDORMRGVUPKCO-HJWRWDBZSA-N
XLogP1.56
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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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Related Compounds

cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
4-nitrobenzoic acid;trimethylsilane
CID 175438853
terephthalic acid
CID 160582437
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium
CID 173344465
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)-imino-oxidoazanium?
The IUPAC name of (4-carboxyphenyl)-imino-oxidoazanium (CID 149192607) is (4-carboxyphenyl)-imino-oxidoazanium.
What is the SMILES notation for (4-carboxyphenyl)-imino-oxidoazanium?
The canonical SMILES for (4-carboxyphenyl)-imino-oxidoazanium is [H]/N=[N+](\[O-])c1ccc(C(=O)O)cc1.
What is the InChIKey of (4-carboxyphenyl)-imino-oxidoazanium?
The InChIKey is OBDORMRGVUPKCO-HJWRWDBZSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-9(12)6-3-1-5(2-4-6)7(10)11/h1-4,8H,(H,10,11)/b9-8-.
What are the key properties of (4-carboxyphenyl)-imino-oxidoazanium?
(4-carboxyphenyl)-imino-oxidoazanium has a molecular weight of 166.14 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)-imino-oxidoazanium is sourced from PubChem (CID 149192607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).