2-chloro-N-cyclooctyl-3-nitrobenzamide

C15H19ClN2O3 — CID 115930862

IUPAC2-chloro-N-cyclooctyl-3-nitrobenzamide
SMILESO=C(NC1CCCCCCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H19ClN2O3/c16-14-12(9-6-10-13(14)18(20)21)15(19)17-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H,17,19)
InChIKeyHIQTVFHIHTVVKS-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.09
Rot. Bonds3

About 2-chloro-N-cyclooctyl-3-nitrobenzamide

2-chloro-N-cyclooctyl-3-nitrobenzamide (PubChem CID 115930862) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-N-cyclooctyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-cyclooctyl-3-nitrobenzamide
PubChem CID115930862
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-chloro-N-cyclooctyl-3-nitrobenzamide
SMILESO=C(NC1CCCCCCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H19ClN2O3/c16-14-12(9-6-10-13(14)18(20)21)15(19)17-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H,17,19)
InChIKeyHIQTVFHIHTVVKS-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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Related Compounds

2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
CID 115930998
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
CID 112576423
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
CID 124595499
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
CID 7038580
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclooctyl-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-cyclooctyl-3-nitrobenzamide (CID 115930862) is 2-chloro-N-cyclooctyl-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-cyclooctyl-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-cyclooctyl-3-nitrobenzamide is O=C(NC1CCCCCCC1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-cyclooctyl-3-nitrobenzamide?
The InChIKey is HIQTVFHIHTVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-14-12(9-6-10-13(14)18(20)21)15(19)17-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H,17,19).
What are the key properties of 2-chloro-N-cyclooctyl-3-nitrobenzamide?
2-chloro-N-cyclooctyl-3-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-3-nitrobenzamide is sourced from PubChem (CID 115930862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).