6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one

C11H10N2O7 — CID 624679

IUPAC6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C11H10N2O7/c1-11(2)4-7(14)20-6-3-5(12(16)17)10(15)9(8(6)11)13(18)19/h3,15H,4H2,1-2H3
InChIKeyKHFGHNVLZATTIO-UHFFFAOYSA-N
MW282.21 g/mol
LogP1.80
Rot. Bonds2

About 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one

6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one (PubChem CID 624679) has the molecular formula C11H10N2O7 and a molecular weight of 282.21 g/mol. Its IUPAC name is 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one
PubChem CID624679
Molecular FormulaC11H10N2O7
Molecular Weight282.21 g/mol
Exact Mass282.05
IUPAC Name6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C11H10N2O7/c1-11(2)4-7(14)20-6-3-5(12(16)17)10(15)9(8(6)11)13(18)19/h3,15H,4H2,1-2H3
InChIKeyKHFGHNVLZATTIO-UHFFFAOYSA-N
XLogP1.80
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxy-5,7-dinitrochromen-2-one
CID 76330731
Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-7-nitro-
CID 617005
6-Hydroxy-4-methyl-5,7-dinitrocoumarin
CID 10858394
6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one
CID 129396568
Coumarin, 6-benzyloxy-3,4-dihydro-4,4-dimethyl-7-nitro-
CID 561802
Coumarin, 6-benzyloxy-3,4-dihydro-4,4-dimethyl-5-nitro-
CID 563994
Coumarin-6-ol, 7-nitro-3,4-dihydro-4,4-dimethyl-, methylsulfonate(ester
CID 616912
Coumarin-6-ol, 4,4,7-trimethyl-5-nitro-3,4-dihydro-
CID 619675
Coumarin-6-ol, 3,4-dihydro-4,4,7-trimethyl-8-nitro-
CID 619689
Chromone, 6-hydroxy-2-methyl-5,7-dinitro-
CID 622266
Coumarin-6-ol, 7-bromo-3,4-dihydro-4,4-dimethyl-5-nitro-
CID 628887
(4-Methyl-5,7-dinitro-2-oxochromen-6-yl) acetate
CID 11162610

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one?
The IUPAC name of 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one (CID 624679) is 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one.
What is the SMILES notation for 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one?
The canonical SMILES for 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one is CC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c21.
What is the InChIKey of 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one?
The InChIKey is KHFGHNVLZATTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O7/c1-11(2)4-7(14)20-6-3-5(12(16)17)10(15)9(8(6)11)13(18)19/h3,15H,4H2,1-2H3.
What are the key properties of 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one?
6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one has a molecular weight of 282.21 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4-dimethyl-5,7-dinitro-3H-chromen-2-one is sourced from PubChem (CID 624679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).