(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one

C16H11NO6 — CID 162395967

IUPAC(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)COc2ccc(O)c(O)c21
InChIInChI=1S/C16H11NO6/c18-12-4-5-13-14(16(12)20)15(19)10(8-23-13)6-9-2-1-3-11(7-9)17(21)22/h1-7,18,20H,8H2/b10-6+
InChIKeyUONQPGHPRMZYCY-UXBLZVDNSA-N
MW313.26 g/mol
LogP2.66
Rot. Bonds2

About (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one

(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one (PubChem CID 162395967) has the molecular formula C16H11NO6 and a molecular weight of 313.26 g/mol. Its IUPAC name is (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one
PubChem CID162395967
Molecular FormulaC16H11NO6
Molecular Weight313.26 g/mol
Exact Mass313.06
IUPAC Name(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)COc2ccc(O)c(O)c21
InChIInChI=1S/C16H11NO6/c18-12-4-5-13-14(16(12)20)15(19)10(8-23-13)6-9-2-1-3-11(7-9)17(21)22/h1-7,18,20H,8H2/b10-6+
InChIKeyUONQPGHPRMZYCY-UXBLZVDNSA-N
XLogP2.66
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.66
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': 'Michael_acceptor_1', '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

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
CID 162679170
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 25497272
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
CID 15484393
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392

Frequently Asked Questions

What is the IUPAC name of (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one (CID 162395967) is (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)COc2ccc(O)c(O)c21.
What is the InChIKey of (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one?
The InChIKey is UONQPGHPRMZYCY-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H11NO6/c18-12-4-5-13-14(16(12)20)15(19)10(8-23-13)6-9-2-1-3-11(7-9)17(21)22/h1-7,18,20H,8H2/b10-6+.
What are the key properties of (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one?
(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one has a molecular weight of 313.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 162395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).