nonyl 3,5-dinitrobenzoate

C16H22N2O6 — CID 14965373

IUPACnonyl 3,5-dinitrobenzoate
SMILESCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O6/c1-2-3-4-5-6-7-8-9-24-16(19)13-10-14(17(20)21)12-15(11-13)18(22)23/h10-12H,2-9H2,1H3
InChIKeyMTOOOFSAJJQHCZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.41
Rot. Bonds11

About nonyl 3,5-dinitrobenzoate

nonyl 3,5-dinitrobenzoate (PubChem CID 14965373) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is nonyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Namenonyl 3,5-dinitrobenzoate
PubChem CID14965373
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namenonyl 3,5-dinitrobenzoate
SMILESCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O6/c1-2-3-4-5-6-7-8-9-24-16(19)13-10-14(17(20)21)12-15(11-13)18(22)23/h10-12H,2-9H2,1H3
InChIKeyMTOOOFSAJJQHCZ-UHFFFAOYSA-N
XLogP4.41
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.41
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 nonyl 3,5-dinitrobenzoate?
The IUPAC name of nonyl 3,5-dinitrobenzoate (CID 14965373) is nonyl 3,5-dinitrobenzoate.
What is the SMILES notation for nonyl 3,5-dinitrobenzoate?
The canonical SMILES for nonyl 3,5-dinitrobenzoate is CCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of nonyl 3,5-dinitrobenzoate?
The InChIKey is MTOOOFSAJJQHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-2-3-4-5-6-7-8-9-24-16(19)13-10-14(17(20)21)12-15(11-13)18(22)23/h10-12H,2-9H2,1H3.
What are the key properties of nonyl 3,5-dinitrobenzoate?
nonyl 3,5-dinitrobenzoate has a molecular weight of 338.36 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3,5-dinitrobenzoate is sourced from PubChem (CID 14965373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).