[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate

C16H9NO7 — CID 15731457

IUPAC[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate
SMILESO=COc1cc(O)c2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1
InChIInChI=1S/C16H9NO7/c18-8-24-11-5-13(19)15-14(6-11)23-7-12(16(15)20)9-1-3-10(4-2-9)17(21)22/h1-8,19H
InChIKeyJIRNHSZZXFMQNT-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.61
Rot. Bonds4

About [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate

[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate (PubChem CID 15731457) has the molecular formula C16H9NO7 and a molecular weight of 327.25 g/mol. Its IUPAC name is [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate.

Molecular Properties

Compound Name[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate
PubChem CID15731457
Molecular FormulaC16H9NO7
Molecular Weight327.25 g/mol
Exact Mass327.04
IUPAC Name[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate
SMILESO=COc1cc(O)c2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1
InChIInChI=1S/C16H9NO7/c18-8-24-11-5-13(19)15-14(6-11)23-7-12(16(15)20)9-1-3-10(4-2-9)17(21)22/h1-8,19H
InChIKeyJIRNHSZZXFMQNT-UHFFFAOYSA-N
XLogP2.61
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
CID 66722646
CID 66722646
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54322153
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate
CID 12017762
tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 67521570
7-[4-(diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54675067
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate?
The IUPAC name of [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate (CID 15731457) is [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate.
What is the SMILES notation for [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate?
The canonical SMILES for [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate is O=COc1cc(O)c2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1.
What is the InChIKey of [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate?
The InChIKey is JIRNHSZZXFMQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO7/c18-8-24-11-5-13(19)15-14(6-11)23-7-12(16(15)20)9-1-3-10(4-2-9)17(21)22/h1-8,19H.
What are the key properties of [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate?
[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate has a molecular weight of 327.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate is sourced from PubChem (CID 15731457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).