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

C11H11NO5 — CID 617005

IUPAC6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C11H11NO5/c1-11(2)5-10(14)17-9-4-7(12(15)16)8(13)3-6(9)11/h3-4,13H,5H2,1-2H3
InChIKeyATAZKIRYGNOFLM-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.89
Rot. Bonds1

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

6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one (PubChem CID 617005) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one
PubChem CID617005
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C11H11NO5/c1-11(2)5-10(14)17-9-4-7(12(15)16)8(13)3-6(9)11/h3-4,13H,5H2,1-2H3
InChIKeyATAZKIRYGNOFLM-UHFFFAOYSA-N
XLogP1.89
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2H-1-Benzopyran-2-one, 6-hydroxy-4-methyl-5-nitro-
CID 11287468
6-Hydroxy-4-methyl-5,7-dinitrocoumarin
CID 10858394
4,5-Dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one
CID 102236119
6-Hydroxy-7-nitrochromen-2-one
CID 10965685
6-Hydroxy-5-nitro-2,2,8-trimethylchroman
CID 17753360
6-Hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one
CID 125495635
6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one
CID 129396568
6-Hydroxy-4-methyl-7-nitrosocoumarin
CID 129760342
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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one?
The IUPAC name of 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one (CID 617005) is 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one.
What is the SMILES notation for 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one?
The canonical SMILES for 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one is CC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(O)cc21.
What is the InChIKey of 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one?
The InChIKey is ATAZKIRYGNOFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-11(2)5-10(14)17-9-4-7(12(15)16)8(13)3-6(9)11/h3-4,13H,5H2,1-2H3.
What are the key properties of 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one?
6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one has a molecular weight of 237.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4-dimethyl-7-nitro-3H-chromen-2-one is sourced from PubChem (CID 617005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).