[(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate

C18H20N2O6 — CID 6712300

IUPAC[(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate
SMILESC=C(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H20N2O6/c1-11(2)18(10-12-5-3-4-6-16(12)18)26-17(21)13-7-14(19(22)23)9-15(8-13)20(24)25/h7-9,12,16H,1,3-6,10H2,2H3/t12-,16-,18-/m0/s1
InChIKeyYIKFTRCBMFOFHB-IWEFOYFVSA-N
MW360.37 g/mol
LogP4.18
Rot. Bonds5

About [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate

[(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate (PubChem CID 6712300) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate
PubChem CID6712300
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate
SMILESC=C(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H20N2O6/c1-11(2)18(10-12-5-3-4-6-16(12)18)26-17(21)13-7-14(19(22)23)9-15(8-13)20(24)25/h7-9,12,16H,1,3-6,10H2,2H3/t12-,16-,18-/m0/s1
InChIKeyYIKFTRCBMFOFHB-IWEFOYFVSA-N
XLogP4.18
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate (CID 6712300) is [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate is C=C(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
The InChIKey is YIKFTRCBMFOFHB-IWEFOYFVSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11(2)18(10-12-5-3-4-6-16(12)18)26-17(21)13-7-14(19(22)23)9-15(8-13)20(24)25/h7-9,12,16H,1,3-6,10H2,2H3/t12-,16-,18-/m0/s1.
What are the key properties of [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
[(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate has a molecular weight of 360.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R)-7-prop-1-en-2-yl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 6712300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).