9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate

C20H12NO5- — CID 59227798

IUPAC9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
SMILESNc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1
InChIInChI=1S/C20H13NO5/c21-10-1-4-13(20(24)25)16(7-10)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)/p-1
InChIKeyYHVSFLYWEAWYQT-UHFFFAOYSA-M
MW346.32 g/mol
LogP2.92
Rot. Bonds2

About 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate

9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate (PubChem CID 59227798) has the molecular formula C20H12NO5- and a molecular weight of 346.32 g/mol. Its IUPAC name is 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
PubChem CID59227798
Molecular FormulaC20H12NO5-
Molecular Weight346.32 g/mol
Exact Mass346.07
IUPAC Name9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
SMILESNc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1
InChIInChI=1S/C20H13NO5/c21-10-1-4-13(20(24)25)16(7-10)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)/p-1
InChIKeyYHVSFLYWEAWYQT-UHFFFAOYSA-M
XLogP2.92
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
CID 101432956

Frequently Asked Questions

What is the IUPAC name of 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate?
The IUPAC name of 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate (CID 59227798) is 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate?
The canonical SMILES for 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate is Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1.
What is the InChIKey of 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate?
The InChIKey is YHVSFLYWEAWYQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13NO5/c21-10-1-4-13(20(24)25)16(7-10)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)/p-1.
What are the key properties of 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate?
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate has a molecular weight of 346.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate is sourced from PubChem (CID 59227798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).