octan-2-yl 3,5-dinitrobenzoate

C15H20N2O6 — CID 85087113

IUPACoctan-2-yl 3,5-dinitrobenzoate
SMILESCCCCCCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O6/c1-3-4-5-6-7-11(2)23-15(18)12-8-13(16(19)20)10-14(9-12)17(21)22/h8-11H,3-7H2,1-2H3
InChIKeyDZNKEPDYVBEFSO-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.02
Rot. Bonds9

About octan-2-yl 3,5-dinitrobenzoate

octan-2-yl 3,5-dinitrobenzoate (PubChem CID 85087113) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is octan-2-yl 3,5-dinitrobenzoate.

Molecular Properties

Compound Nameoctan-2-yl 3,5-dinitrobenzoate
PubChem CID85087113
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameoctan-2-yl 3,5-dinitrobenzoate
SMILESCCCCCCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O6/c1-3-4-5-6-7-11(2)23-15(18)12-8-13(16(19)20)10-14(9-12)17(21)22/h8-11H,3-7H2,1-2H3
InChIKeyDZNKEPDYVBEFSO-UHFFFAOYSA-N
XLogP4.02
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 octan-2-yl 3,5-dinitrobenzoate?
The IUPAC name of octan-2-yl 3,5-dinitrobenzoate (CID 85087113) is octan-2-yl 3,5-dinitrobenzoate.
What is the SMILES notation for octan-2-yl 3,5-dinitrobenzoate?
The canonical SMILES for octan-2-yl 3,5-dinitrobenzoate is CCCCCCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of octan-2-yl 3,5-dinitrobenzoate?
The InChIKey is DZNKEPDYVBEFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-3-4-5-6-7-11(2)23-15(18)12-8-13(16(19)20)10-14(9-12)17(21)22/h8-11H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 3,5-dinitrobenzoate?
octan-2-yl 3,5-dinitrobenzoate has a molecular weight of 324.33 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3,5-dinitrobenzoate is sourced from PubChem (CID 85087113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).