(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate

C17H20N2O7 — CID 4259349

IUPAC(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
SMILESCC1(O)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C
InChIInChI=1S/C17H20N2O7/c1-16(2)12-7-14(17(3,21)8-13(12)16)26-15(20)9-4-10(18(22)23)6-11(5-9)19(24)25/h4-6,12-14,21H,7-8H2,1-3H3
InChIKeyDOQGAWGDESPWSO-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.85
Rot. Bonds4

About (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate

(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate (PubChem CID 4259349) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
PubChem CID4259349
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
SMILESCC1(O)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C
InChIInChI=1S/C17H20N2O7/c1-16(2)12-7-14(17(3,21)8-13(12)16)26-15(20)9-4-10(18(22)23)6-11(5-9)19(24)25/h4-6,12-14,21H,7-8H2,1-3H3
InChIKeyDOQGAWGDESPWSO-UHFFFAOYSA-N
XLogP2.85
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
The IUPAC name of (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate (CID 4259349) is (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate.
What is the SMILES notation for (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
The canonical SMILES for (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate is CC1(O)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C.
What is the InChIKey of (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
The InChIKey is DOQGAWGDESPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-16(2)12-7-14(17(3,21)8-13(12)16)26-15(20)9-4-10(18(22)23)6-11(5-9)19(24)25/h4-6,12-14,21H,7-8H2,1-3H3.
What are the key properties of (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate has a molecular weight of 364.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate is sourced from PubChem (CID 4259349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).