2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid

C20H9Cl2NO7 — CID 102287995

IUPAC2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C20H9Cl2NO7/c21-13-4-11-17(6-15(13)24)30-18-7-16(25)14(22)5-12(18)19(11)9-2-1-8(23(28)29)3-10(9)20(26)27/h1-7,24H,(H,26,27)
InChIKeyQTSJVQLBHMBZKJ-UHFFFAOYSA-N
MW446.20 g/mol
LogP5.18
Rot. Bonds3

About 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid

2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid (PubChem CID 102287995) has the molecular formula C20H9Cl2NO7 and a molecular weight of 446.20 g/mol. Its IUPAC name is 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
PubChem CID102287995
Molecular FormulaC20H9Cl2NO7
Molecular Weight446.20 g/mol
Exact Mass444.98
IUPAC Name2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C20H9Cl2NO7/c21-13-4-11-17(6-15(13)24)30-18-7-16(25)14(22)5-12(18)19(11)9-2-1-8(23(28)29)3-10(9)20(26)27/h1-7,24H,(H,26,27)
InChIKeyQTSJVQLBHMBZKJ-UHFFFAOYSA-N
XLogP5.18
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.20
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
4-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 11635916
CID 161054765
CID 161054765
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
CID 88904179
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
CID 25058175
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
CID 122494149
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid (CID 102287995) is 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid?
The InChIKey is QTSJVQLBHMBZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl2NO7/c21-13-4-11-17(6-15(13)24)30-18-7-16(25)14(22)5-12(18)19(11)9-2-1-8(23(28)29)3-10(9)20(26)27/h1-7,24H,(H,26,27).
What are the key properties of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid?
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid has a molecular weight of 446.20 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 102287995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).