N-(6-bromohexyl)-2-chloro-6-nitrobenzamide

C13H16BrClN2O3 — CID 107847753

IUPACN-(6-bromohexyl)-2-chloro-6-nitrobenzamide
SMILESO=C(NCCCCCCBr)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrClN2O3/c14-8-3-1-2-4-9-16-13(18)12-10(15)6-5-7-11(12)17(19)20/h5-7H,1-4,8-9H2,(H,16,18)
InChIKeyJXTRESLJYXXWQA-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.93
Rot. Bonds8

About N-(6-bromohexyl)-2-chloro-6-nitrobenzamide

N-(6-bromohexyl)-2-chloro-6-nitrobenzamide (PubChem CID 107847753) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is N-(6-bromohexyl)-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-2-chloro-6-nitrobenzamide
PubChem CID107847753
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC NameN-(6-bromohexyl)-2-chloro-6-nitrobenzamide
SMILESO=C(NCCCCCCBr)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrClN2O3/c14-8-3-1-2-4-9-16-13(18)12-10(15)6-5-7-11(12)17(19)20/h5-7H,1-4,8-9H2,(H,16,18)
InChIKeyJXTRESLJYXXWQA-UHFFFAOYSA-N
XLogP3.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-(5-bromopentyl)-2-chloro-6-fluorobenzamide
CID 107321928
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
N-(3-bromopropyl)-2,6-dichlorobenzamide
CID 43133585
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-(5-bromopentyl)-2,3-dichlorobenzamide
CID 107321695
N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-2-chloro-6-nitrobenzamide?
The IUPAC name of N-(6-bromohexyl)-2-chloro-6-nitrobenzamide (CID 107847753) is N-(6-bromohexyl)-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-(6-bromohexyl)-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-(6-bromohexyl)-2-chloro-6-nitrobenzamide is O=C(NCCCCCCBr)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-(6-bromohexyl)-2-chloro-6-nitrobenzamide?
The InChIKey is JXTRESLJYXXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c14-8-3-1-2-4-9-16-13(18)12-10(15)6-5-7-11(12)17(19)20/h5-7H,1-4,8-9H2,(H,16,18).
What are the key properties of N-(6-bromohexyl)-2-chloro-6-nitrobenzamide?
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide has a molecular weight of 363.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 107847753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).