7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one

C15H10N2O5S — CID 25225236

IUPAC7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one
SMILESO=c1cc(CSc2ccc([N+](=O)[O-])cn2)c2ccc(O)cc2o1
InChIInChI=1S/C15H10N2O5S/c18-11-2-3-12-9(5-15(19)22-13(12)6-11)8-23-14-4-1-10(7-16-14)17(20)21/h1-7,18H,8H2
InChIKeyWXTZSMYDLAAWPT-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.09
Rot. Bonds4

About 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one

7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one (PubChem CID 25225236) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one
PubChem CID25225236
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Name7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one
SMILESO=c1cc(CSc2ccc([N+](=O)[O-])cn2)c2ccc(O)cc2o1
InChIInChI=1S/C15H10N2O5S/c18-11-2-3-12-9(5-15(19)22-13(12)6-11)8-23-14-4-1-10(7-16-14)17(20)21/h1-7,18H,8H2
InChIKeyWXTZSMYDLAAWPT-UHFFFAOYSA-N
XLogP3.09
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one (CID 25225236) is 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one is O=c1cc(CSc2ccc([N+](=O)[O-])cn2)c2ccc(O)cc2o1.
What is the InChIKey of 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The InChIKey is WXTZSMYDLAAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-11-2-3-12-9(5-15(19)22-13(12)6-11)8-23-14-4-1-10(7-16-14)17(20)21/h1-7,18H,8H2.
What are the key properties of 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one?
7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one has a molecular weight of 330.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(5-nitro-2-pyridinyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 25225236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).