2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol

C30H26N2O10 — CID 158773048

IUPAC2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESO=[N+]([O-])c1cccc(C2CC(O)c3cc(O)ccc3O2)c1.O=[N+]([O-])c1cccc(C2CC(O)c3cc(O)ccc3O2)c1
InChIInChI=1S/2C15H13NO5/c2*17-11-4-5-14-12(7-11)13(18)8-15(21-14)9-2-1-3-10(6-9)16(19)20/h2*1-7,13,15,17-18H,8H2
InChIKeyIQCSEHZLWBLPBE-UHFFFAOYSA-N
MW574.54 g/mol
LogP5.72
Rot. Bonds4

About 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol

2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol (PubChem CID 158773048) has the molecular formula C30H26N2O10 and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol
PubChem CID158773048
Molecular FormulaC30H26N2O10
Molecular Weight574.54 g/mol
Exact Mass574.16
IUPAC Name2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESO=[N+]([O-])c1cccc(C2CC(O)c3cc(O)ccc3O2)c1.O=[N+]([O-])c1cccc(C2CC(O)c3cc(O)ccc3O2)c1
InChIInChI=1S/2C15H13NO5/c2*17-11-4-5-14-12(7-11)13(18)8-15(21-14)9-2-1-3-10(6-9)16(19)20/h2*1-7,13,15,17-18H,8H2
InChIKeyIQCSEHZLWBLPBE-UHFFFAOYSA-N
XLogP5.72
TPSA185.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol
CID 157484623
6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 157444606
2-(3-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715253
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715244
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
2-(3-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715024
(4S)-2-(3-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948114
2-(3-chlorophenyl)-6-hydroxy-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174427381
6-hydroxy-2-phenyl-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174481286
6-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 158863463
2-(3-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714377

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
The IUPAC name of 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol (CID 158773048) is 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol.
What is the SMILES notation for 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
The canonical SMILES for 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol is O=[N+]([O-])c1cccc(C2CC(O)c3cc(O)ccc3O2)c1.O=[N+]([O-])c1cccc(C2CC(O)c3cc(O)ccc3O2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
The InChIKey is IQCSEHZLWBLPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13NO5/c2*17-11-4-5-14-12(7-11)13(18)8-15(21-14)9-2-1-3-10(6-9)16(19)20/h2*1-7,13,15,17-18H,8H2.
What are the key properties of 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol has a molecular weight of 574.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol is sourced from PubChem (CID 158773048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).