[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium

C14H10NO5+ — CID 142113442

IUPAC[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium
SMILESO=[NH+]c1cc(C(=O)c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C14H9NO5/c16-12-6-5-8(7-11(12)15-20)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,(H,18,19)/p+1
InChIKeyQGJMYCLGUGVXJA-UHFFFAOYSA-O
MW272.24 g/mol
LogP0.80
Rot. Bonds4

About [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium

[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium (PubChem CID 142113442) has the molecular formula C14H10NO5+ and a molecular weight of 272.24 g/mol. Its IUPAC name is [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium.

Molecular Properties

Compound Name[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium
PubChem CID142113442
Molecular FormulaC14H10NO5+
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium
SMILESO=[NH+]c1cc(C(=O)c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C14H9NO5/c16-12-6-5-8(7-11(12)15-20)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,(H,18,19)/p+1
InChIKeyQGJMYCLGUGVXJA-UHFFFAOYSA-O
XLogP0.80
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
CID 139838896
2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
CID 67766519
benzene-1,2-diol;phthalic acid
CID 160861167
2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid
CID 59081839
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
2-(3-methylbenzoyl)benzoic acid
CID 2801746
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011

Frequently Asked Questions

What is the IUPAC name of [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium?
The IUPAC name of [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium (CID 142113442) is [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium.
What is the SMILES notation for [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium?
The canonical SMILES for [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium is O=[NH+]c1cc(C(=O)c2ccccc2C(=O)O)ccc1O.
What is the InChIKey of [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium?
The InChIKey is QGJMYCLGUGVXJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9NO5/c16-12-6-5-8(7-11(12)15-20)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,(H,18,19)/p+1.
What are the key properties of [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium?
[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium has a molecular weight of 272.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium is sourced from PubChem (CID 142113442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).