6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one

C12H13NO5 — CID 619675

IUPAC6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one
SMILESCc1cc2c(c([N+](=O)[O-])c1O)C(C)(C)CC(=O)O2
InChIInChI=1S/C12H13NO5/c1-6-4-7-9(10(11(6)15)13(16)17)12(2,3)5-8(14)18-7/h4,15H,5H2,1-3H3
InChIKeyIDZUPCCMQXOPCU-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.20
Rot. Bonds1

About 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one

6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one (PubChem CID 619675) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one
PubChem CID619675
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one
SMILESCc1cc2c(c([N+](=O)[O-])c1O)C(C)(C)CC(=O)O2
InChIInChI=1S/C12H13NO5/c1-6-4-7-9(10(11(6)15)13(16)17)12(2,3)5-8(14)18-7/h4,15H,5H2,1-3H3
InChIKeyIDZUPCCMQXOPCU-UHFFFAOYSA-N
XLogP2.20
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.20
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
Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-7-nitro-
CID 617005
6-Hydroxy-4,7-dimethyl-5-nitrosocoumarin
CID 85701658
6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one
CID 129396568
Coumarin, 6-benzyloxy-3,4-dihydro-4,4-dimethyl-5-nitro-
CID 563994
Coumarin, 5-amino-3,4-dihydro-4,4,7-trimethyl-6-mesyloxy-
CID 613237
Coumarin-6-ol, 7-nitro-3,4-dihydro-4,4-dimethyl-, methylsulfonate(ester
CID 616912
Coumarin-6-ol, 3,4-dihydro-4,4,7-trimethyl-8-nitro-
CID 619689
Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-5,7-dinitro-
CID 624679
Coumarin-6-ol, 7-bromo-3,4-dihydro-4,4-dimethyl-5-nitro-
CID 628887
2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-2H-chromen-6-ol
CID 91743505
3-(6-Hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid
CID 10357967

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one?
The IUPAC name of 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one (CID 619675) is 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one.
What is the SMILES notation for 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one?
The canonical SMILES for 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one is Cc1cc2c(c([N+](=O)[O-])c1O)C(C)(C)CC(=O)O2.
What is the InChIKey of 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one?
The InChIKey is IDZUPCCMQXOPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6-4-7-9(10(11(6)15)13(16)17)12(2,3)5-8(14)18-7/h4,15H,5H2,1-3H3.
What are the key properties of 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one?
6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one has a molecular weight of 251.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,7-trimethyl-5-nitro-3H-chromen-2-one is sourced from PubChem (CID 619675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).