(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate

C21H24N2O6 — CID 3125189

IUPAC(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
SMILESC=C1CC(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)(C)CC2=C(C)CCC12
InChIInChI=1S/C21H24N2O6/c1-12-5-6-17-13(2)7-19(21(3,4)11-18(12)17)29-20(24)14-8-15(22(25)26)10-16(9-14)23(27)28/h8-10,17,19H,2,5-7,11H2,1,3-4H3
InChIKeyQXZCBRHBEXEZSO-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.13
Rot. Bonds4

About (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate

(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate (PubChem CID 3125189) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
PubChem CID3125189
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
SMILESC=C1CC(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)(C)CC2=C(C)CCC12
InChIInChI=1S/C21H24N2O6/c1-12-5-6-17-13(2)7-19(21(3,4)11-18(12)17)29-20(24)14-8-15(22(25)26)10-16(9-14)23(27)28/h8-10,17,19H,2,5-7,11H2,1,3-4H3
InChIKeyQXZCBRHBEXEZSO-UHFFFAOYSA-N
XLogP5.13
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate
CID 3125188
4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163158434
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate
CID 139039016
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290
[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate
CID 98558464
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557

Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate?
The IUPAC name of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate (CID 3125189) is (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate.
What is the SMILES notation for (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate?
The canonical SMILES for (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate is C=C1CC(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(C)(C)CC2=C(C)CCC12.
What is the InChIKey of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate?
The InChIKey is QXZCBRHBEXEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-12-5-6-17-13(2)7-19(21(3,4)11-18(12)17)29-20(24)14-8-15(22(25)26)10-16(9-14)23(27)28/h8-10,17,19H,2,5-7,11H2,1,3-4H3.
What are the key properties of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate?
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate has a molecular weight of 400.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate is sourced from PubChem (CID 3125189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).