7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one

C15H9NO6 — CID 15388824

IUPAC7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
SMILESO=c1oc2c(O)c(O)ccc2cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9NO6/c17-12-6-3-9-7-11(15(19)22-14(9)13(12)18)8-1-4-10(5-2-8)16(20)21/h1-7,17-18H
InChIKeyBQFYOWXLNMFYAE-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.78
Rot. Bonds2

About 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one

7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one (PubChem CID 15388824) has the molecular formula C15H9NO6 and a molecular weight of 299.24 g/mol. Its IUPAC name is 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one.

Molecular Properties

Compound Name7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
PubChem CID15388824
Molecular FormulaC15H9NO6
Molecular Weight299.24 g/mol
Exact Mass299.04
IUPAC Name7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
SMILESO=c1oc2c(O)c(O)ccc2cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9NO6/c17-12-6-3-9-7-11(15(19)22-14(9)13(12)18)8-1-4-10(5-2-8)16(20)21/h1-7,17-18H
InChIKeyBQFYOWXLNMFYAE-UHFFFAOYSA-N
XLogP2.78
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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

3-(3-fluorophenyl)-7,8-dihydroxychromen-2-one
CID 154947609
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one
CID 19090615
8-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 73355033
3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one
CID 137366898
7-hydroxy-8-nitro-2-(4-nitrophenyl)chromen-4-one
CID 10381816
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 10466000
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide
CID 19090608
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one?
The IUPAC name of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one (CID 15388824) is 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one.
What is the SMILES notation for 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one?
The canonical SMILES for 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one is O=c1oc2c(O)c(O)ccc2cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one?
The InChIKey is BQFYOWXLNMFYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO6/c17-12-6-3-9-7-11(15(19)22-14(9)13(12)18)8-1-4-10(5-2-8)16(20)21/h1-7,17-18H.
What are the key properties of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one?
7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one has a molecular weight of 299.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one is sourced from PubChem (CID 15388824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).