7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one

C11H9NO5 — CID 5291935

IUPAC7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one
SMILESCc1cc(=O)oc2c(C)c(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C11H9NO5/c1-5-3-9(13)17-11-6(2)10(14)8(12(15)16)4-7(5)11/h3-4,14H,1-2H3
InChIKeyFMANVVQEVGBGGQ-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.02
Rot. Bonds1

About 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one

7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one (PubChem CID 5291935) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one
PubChem CID5291935
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one
SMILESCc1cc(=O)oc2c(C)c(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C11H9NO5/c1-5-3-9(13)17-11-6(2)10(14)8(12(15)16)4-7(5)11/h3-4,14H,1-2H3
InChIKeyFMANVVQEVGBGGQ-UHFFFAOYSA-N
XLogP2.02
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4,8-dimethyl-6-nitrochromen-2-one?
The IUPAC name of 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one (CID 5291935) is 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one.
What is the SMILES notation for 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one?
The canonical SMILES for 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one is Cc1cc(=O)oc2c(C)c(O)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one?
The InChIKey is FMANVVQEVGBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-5-3-9(13)17-11-6(2)10(14)8(12(15)16)4-7(5)11/h3-4,14H,1-2H3.
What are the key properties of 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one?
7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one has a molecular weight of 235.19 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4,8-dimethyl-6-nitrochromen-2-one is sourced from PubChem (CID 5291935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).