[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride

C21H14ClNO6 — CID 135955112

IUPAC[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C21H13NO6.ClH/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27;/h1-9H,22H2,(H,24,25)(H,26,27);1H
InChIKeyJSKUVILDYVDLCD-UHFFFAOYSA-N
MW411.80 g/mol
LogP-0.16
Rot. Bonds3

About [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride

[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride (PubChem CID 135955112) has the molecular formula C21H14ClNO6 and a molecular weight of 411.80 g/mol. Its IUPAC name is [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride.

Molecular Properties

Compound Name[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
PubChem CID135955112
Molecular FormulaC21H14ClNO6
Molecular Weight411.80 g/mol
Exact Mass411.05
IUPAC Name[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C21H13NO6.ClH/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27;/h1-9H,22H2,(H,24,25)(H,26,27);1H
InChIKeyJSKUVILDYVDLCD-UHFFFAOYSA-N
XLogP-0.16
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
CID 167576268
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
CID 172641401
4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 10196534

Frequently Asked Questions

What is the IUPAC name of [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride?
The IUPAC name of [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride (CID 135955112) is [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride.
What is the SMILES notation for [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride?
The canonical SMILES for [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride is [Cl-].[NH3+]c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride?
The InChIKey is JSKUVILDYVDLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO6.ClH/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27;/h1-9H,22H2,(H,24,25)(H,26,27);1H.
What are the key properties of [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride?
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride has a molecular weight of 411.80 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride is sourced from PubChem (CID 135955112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).