2-chloro-N-cyclooctyl-5-nitrobenzamide

C15H19ClN2O3 — CID 881088

IUPAC2-chloro-N-cyclooctyl-5-nitrobenzamide
SMILESO=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c16-14-9-8-12(18(20)21)10-13(14)15(19)17-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,17,19)
InChIKeyNRGWDDPDOHNQJZ-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.09
Rot. Bonds3

About 2-chloro-N-cyclooctyl-5-nitrobenzamide

2-chloro-N-cyclooctyl-5-nitrobenzamide (PubChem CID 881088) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-N-cyclooctyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-cyclooctyl-5-nitrobenzamide
PubChem CID881088
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-chloro-N-cyclooctyl-5-nitrobenzamide
SMILESO=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c16-14-9-8-12(18(20)21)10-13(14)15(19)17-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,17,19)
InChIKeyNRGWDDPDOHNQJZ-UHFFFAOYSA-N
XLogP4.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-N-cyclooctyl-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-cyclooctyl-5-nitrobenzamide (CID 881088) is 2-chloro-N-cyclooctyl-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-cyclooctyl-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-cyclooctyl-5-nitrobenzamide is O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-cyclooctyl-5-nitrobenzamide?
The InChIKey is NRGWDDPDOHNQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-14-9-8-12(18(20)21)10-13(14)15(19)17-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,17,19).
What are the key properties of 2-chloro-N-cyclooctyl-5-nitrobenzamide?
2-chloro-N-cyclooctyl-5-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclooctyl-5-nitrobenzamide is sourced from PubChem (CID 881088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).