7-hydroxy-3,4-dinitrochromen-2-one

C9H4N2O7 — CID 87998789

IUPAC7-hydroxy-3,4-dinitrochromen-2-one
SMILESO=c1oc2cc(O)ccc2c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H4N2O7/c12-4-1-2-5-6(3-4)18-9(13)8(11(16)17)7(5)10(14)15/h1-3,12H
InChIKeyDRWIJEBOFVQIBT-UHFFFAOYSA-N
MW252.14 g/mol
LogP1.32
Rot. Bonds2

About 7-hydroxy-3,4-dinitrochromen-2-one

7-hydroxy-3,4-dinitrochromen-2-one (PubChem CID 87998789) has the molecular formula C9H4N2O7 and a molecular weight of 252.14 g/mol. Its IUPAC name is 7-hydroxy-3,4-dinitrochromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3,4-dinitrochromen-2-one
PubChem CID87998789
Molecular FormulaC9H4N2O7
Molecular Weight252.14 g/mol
Exact Mass252.00
IUPAC Name7-hydroxy-3,4-dinitrochromen-2-one
SMILESO=c1oc2cc(O)ccc2c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H4N2O7/c12-4-1-2-5-6(3-4)18-9(13)8(11(16)17)7(5)10(14)15/h1-3,12H
InChIKeyDRWIJEBOFVQIBT-UHFFFAOYSA-N
XLogP1.32
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 51.32
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-3,4-dinitrochromen-2-one?
The IUPAC name of 7-hydroxy-3,4-dinitrochromen-2-one (CID 87998789) is 7-hydroxy-3,4-dinitrochromen-2-one.
What is the SMILES notation for 7-hydroxy-3,4-dinitrochromen-2-one?
The canonical SMILES for 7-hydroxy-3,4-dinitrochromen-2-one is O=c1oc2cc(O)ccc2c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 7-hydroxy-3,4-dinitrochromen-2-one?
The InChIKey is DRWIJEBOFVQIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O7/c12-4-1-2-5-6(3-4)18-9(13)8(11(16)17)7(5)10(14)15/h1-3,12H.
What are the key properties of 7-hydroxy-3,4-dinitrochromen-2-one?
7-hydroxy-3,4-dinitrochromen-2-one has a molecular weight of 252.14 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-dinitrochromen-2-one is sourced from PubChem (CID 87998789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).