(2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate

C15H19NO5 — CID 58641574

IUPAC(2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate
SMILESCC(=O)Oc1c(C)c2c(c([N+](=O)[O-])c1C)OC(C)(C)CC2
InChIInChI=1S/C15H19NO5/c1-8-11-6-7-15(4,5)21-14(11)12(16(18)19)9(2)13(8)20-10(3)17/h6-7H2,1-5H3
InChIKeyIBRCNLQIBXJSRM-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.24
Rot. Bonds2

About (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate

(2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate (PubChem CID 58641574) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate.

Molecular Properties

Compound Name(2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate
PubChem CID58641574
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate
SMILESCC(=O)Oc1c(C)c2c(c([N+](=O)[O-])c1C)OC(C)(C)CC2
InChIInChI=1S/C15H19NO5/c1-8-11-6-7-15(4,5)21-14(11)12(16(18)19)9(2)13(8)20-10(3)17/h6-7H2,1-5H3
InChIKeyIBRCNLQIBXJSRM-UHFFFAOYSA-N
XLogP3.24
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
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

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
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
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-Hexyl-6-methoxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromene
CID 21938464
6-Methoxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-amine
CID 21938467
2-Hexyl-6-methoxy-2,7,8-trimethyl-3,4-dihydrochromen-5-amine
CID 21938474
(3,5-Diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate
CID 54514538

Frequently Asked Questions

What is the IUPAC name of (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate?
The IUPAC name of (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate (CID 58641574) is (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate.
What is the SMILES notation for (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate?
The canonical SMILES for (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate is CC(=O)Oc1c(C)c2c(c([N+](=O)[O-])c1C)OC(C)(C)CC2.
What is the InChIKey of (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate?
The InChIKey is IBRCNLQIBXJSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-8-11-6-7-15(4,5)21-14(11)12(16(18)19)9(2)13(8)20-10(3)17/h6-7H2,1-5H3.
What are the key properties of (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate?
(2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate has a molecular weight of 293.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,7-tetramethyl-8-nitro-3,4-dihydrochromen-6-yl) acetate is sourced from PubChem (CID 58641574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).