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

C18H22N2O7 — CID 12004758

IUPAC(4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
SMILESCOC1(C)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C
InChIInChI=1S/C18H22N2O7/c1-17(2)13-8-15(18(3,26-4)9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3
InChIKeyWNNYYHMQXUVYGL-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.50
Rot. Bonds5

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

(4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate (PubChem CID 12004758) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
PubChem CID12004758
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
SMILESCOC1(C)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C
InChIInChI=1S/C18H22N2O7/c1-17(2)13-8-15(18(3,26-4)9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3
InChIKeyWNNYYHMQXUVYGL-UHFFFAOYSA-N
XLogP3.50
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
The IUPAC name of (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate (CID 12004758) is (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate.
What is the SMILES notation for (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
The canonical SMILES for (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate is COC1(C)CC2C(CC1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C.
What is the InChIKey of (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
The InChIKey is WNNYYHMQXUVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-17(2)13-8-15(18(3,26-4)9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3.
What are the key properties of (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate?
(4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate has a molecular weight of 378.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate is sourced from PubChem (CID 12004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).