6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one

C11H11NO5 — CID 129396568

IUPAC6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(=O)O2
InChIInChI=1S/C11H11NO5/c1-5-6(2)11-7(3-4-8(13)17-11)9(10(5)14)12(15)16/h14H,3-4H2,1-2H3
InChIKeyKHKUQDOHBAPRBW-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.77
Rot. Bonds1

About 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one

6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one (PubChem CID 129396568) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one
PubChem CID129396568
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(=O)O2
InChIInChI=1S/C11H11NO5/c1-5-6(2)11-7(3-4-8(13)17-11)9(10(5)14)12(15)16/h14H,3-4H2,1-2H3
InChIKeyKHKUQDOHBAPRBW-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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

Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-7-nitro-
CID 617005
2,2,7,8-Tetramethyl-5-nitrochroman-6-ol
CID 642454
6-Hydroxy-7-nitro-2,2,5,8-tetramethylchroman
CID 17753356
5-Nitro-gamma-tocopherol
CID 71669238
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
Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-5,7-dinitro-
CID 624679
3-(6-Hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid
CID 10357967
2,2,5,7-Tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
CID 11622954
6-Methoxy-2,2,7,8-tetramethyl-5-nitro-3,4-dihydrochromene
CID 21938463
2,2,5,7-Tetramethyl-8-nitrochroman-6-yl acetate
CID 58641574
2,2,7,8-Tetramethyl-5-nitroso-3,4-dihydrochromen-6-ol
CID 89182859

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one?
The IUPAC name of 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one (CID 129396568) is 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one is Cc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(=O)O2.
What is the InChIKey of 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one?
The InChIKey is KHKUQDOHBAPRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-5-6(2)11-7(3-4-8(13)17-11)9(10(5)14)12(15)16/h14H,3-4H2,1-2H3.
What are the key properties of 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one?
6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one has a molecular weight of 237.21 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7,8-dimethyl-5-nitro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 129396568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).