nonyl 3-bromo-5-nitrobenzoate

C16H22BrNO4 — CID 121005183

IUPACnonyl 3-bromo-5-nitrobenzoate
SMILESCCCCCCCCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22BrNO4/c1-2-3-4-5-6-7-8-9-22-16(19)13-10-14(17)12-15(11-13)18(20)21/h10-12H,2-9H2,1H3
InChIKeyITUPNOUGLSDVAT-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.26
Rot. Bonds10

About nonyl 3-bromo-5-nitrobenzoate

nonyl 3-bromo-5-nitrobenzoate (PubChem CID 121005183) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is nonyl 3-bromo-5-nitrobenzoate.

Molecular Properties

Compound Namenonyl 3-bromo-5-nitrobenzoate
PubChem CID121005183
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Namenonyl 3-bromo-5-nitrobenzoate
SMILESCCCCCCCCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22BrNO4/c1-2-3-4-5-6-7-8-9-22-16(19)13-10-14(17)12-15(11-13)18(20)21/h10-12H,2-9H2,1H3
InChIKeyITUPNOUGLSDVAT-UHFFFAOYSA-N
XLogP5.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-5-nitrobenzoate?
The IUPAC name of nonyl 3-bromo-5-nitrobenzoate (CID 121005183) is nonyl 3-bromo-5-nitrobenzoate.
What is the SMILES notation for nonyl 3-bromo-5-nitrobenzoate?
The canonical SMILES for nonyl 3-bromo-5-nitrobenzoate is CCCCCCCCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of nonyl 3-bromo-5-nitrobenzoate?
The InChIKey is ITUPNOUGLSDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-2-3-4-5-6-7-8-9-22-16(19)13-10-14(17)12-15(11-13)18(20)21/h10-12H,2-9H2,1H3.
What are the key properties of nonyl 3-bromo-5-nitrobenzoate?
nonyl 3-bromo-5-nitrobenzoate has a molecular weight of 372.26 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-bromo-5-nitrobenzoate is sourced from PubChem (CID 121005183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).