6-hydroxy-9-(3-nitrophenyl)xanthen-3-one

C19H11NO5 — CID 11313593

IUPAC6-hydroxy-9-(3-nitrophenyl)xanthen-3-one
SMILESO=c1ccc2c(-c3cccc([N+](=O)[O-])c3)c3ccc(O)cc3oc-2c1
InChIInChI=1S/C19H11NO5/c21-13-4-6-15-17(9-13)25-18-10-14(22)5-7-16(18)19(15)11-2-1-3-12(8-11)20(23)24/h1-10,21H
InChIKeyDMQZPNQKYYYLOA-UHFFFAOYSA-N
MW333.30 g/mol
LogP4.18
Rot. Bonds2

About 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one

6-hydroxy-9-(3-nitrophenyl)xanthen-3-one (PubChem CID 11313593) has the molecular formula C19H11NO5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one.

Molecular Properties

Compound Name6-hydroxy-9-(3-nitrophenyl)xanthen-3-one
PubChem CID11313593
Molecular FormulaC19H11NO5
Molecular Weight333.30 g/mol
Exact Mass333.06
IUPAC Name6-hydroxy-9-(3-nitrophenyl)xanthen-3-one
SMILESO=c1ccc2c(-c3cccc([N+](=O)[O-])c3)c3ccc(O)cc3oc-2c1
InChIInChI=1S/C19H11NO5/c21-13-4-6-15-17(9-13)25-18-10-14(22)5-7-16(18)19(15)11-2-1-3-12(8-11)20(23)24/h1-10,21H
InChIKeyDMQZPNQKYYYLOA-UHFFFAOYSA-N
XLogP4.18
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-hydroxy-9-phenylxanthen-3-one
CID 2818392
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
7-hydroxy-3-(3-nitrophenyl)chromen-4-one
CID 149499199
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
CID 92523824
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87718817

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one?
The IUPAC name of 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one (CID 11313593) is 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one.
What is the SMILES notation for 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one?
The canonical SMILES for 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one is O=c1ccc2c(-c3cccc([N+](=O)[O-])c3)c3ccc(O)cc3oc-2c1.
What is the InChIKey of 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one?
The InChIKey is DMQZPNQKYYYLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO5/c21-13-4-6-15-17(9-13)25-18-10-14(22)5-7-16(18)19(15)11-2-1-3-12(8-11)20(23)24/h1-10,21H.
What are the key properties of 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one?
6-hydroxy-9-(3-nitrophenyl)xanthen-3-one has a molecular weight of 333.30 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-9-(3-nitrophenyl)xanthen-3-one is sourced from PubChem (CID 11313593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).