2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol

C13H17NO4 — CID 11622954

IUPAC2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
SMILESCc1c(O)c(C)c([N+](=O)[O-])c2c1CCC(C)(C)O2
InChIInChI=1S/C13H17NO4/c1-7-9-5-6-13(3,4)18-12(9)10(14(16)17)8(2)11(7)15/h15H,5-6H2,1-4H3
InChIKeyOKCFXLSRMGBUPQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.02
Rot. Bonds1

About 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol

2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol (PubChem CID 11622954) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
PubChem CID11622954
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
SMILESCc1c(O)c(C)c([N+](=O)[O-])c2c1CCC(C)(C)O2
InChIInChI=1S/C13H17NO4/c1-7-9-5-6-13(3,4)18-12(9)10(14(16)17)8(2)11(7)15/h15H,5-6H2,1-4H3
InChIKeyOKCFXLSRMGBUPQ-UHFFFAOYSA-N
XLogP3.02
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,8-Trimethyl-5,7-dinitro-3,4-dihydrochromen-6-ol
CID 17753358
6-Hydroxy-5-nitro-2,2,8-trimethylchroman
CID 17753360
6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one
CID 129396568
5-(6-Hydroxy-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-5-yl)-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-6-ol
CID 177416399
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
2,2,4,5,6-Pentamethyl-7-nitro-2,3-dihydrobenzofuran
CID 19078569
2,3,5-Trimethyl-6-nitrobenzene-1,4-diol
CID 19788202
6-Methoxy-2,2,7,8-tetramethyl-5-nitro-3,4-dihydrochromene
CID 21938463

Frequently Asked Questions

What is the IUPAC name of 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol (CID 11622954) is 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol is Cc1c(O)c(C)c([N+](=O)[O-])c2c1CCC(C)(C)O2.
What is the InChIKey of 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol?
The InChIKey is OKCFXLSRMGBUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-9-5-6-13(3,4)18-12(9)10(14(16)17)8(2)11(7)15/h15H,5-6H2,1-4H3.
What are the key properties of 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol?
2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol has a molecular weight of 251.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 11622954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).