N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide

C14H18BrClN2O3 — CID 106118239

IUPACN-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
SMILESCCCC(CCBr)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrClN2O3/c1-2-4-10(7-8-15)9-17-14(19)13-11(16)5-3-6-12(13)18(20)21/h3,5-6,10H,2,4,7-9H2,1H3,(H,17,19)
InChIKeyPATWYBWVAGYDII-UHFFFAOYSA-N
MW377.67 g/mol
LogP4.18
Rot. Bonds8

About N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide

N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide (PubChem CID 106118239) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
PubChem CID106118239
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC NameN-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
SMILESCCCC(CCBr)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrClN2O3/c1-2-4-10(7-8-15)9-17-14(19)13-11(16)5-3-6-12(13)18(20)21/h3,5-6,10H,2,4,7-9H2,1H3,(H,17,19)
InChIKeyPATWYBWVAGYDII-UHFFFAOYSA-N
XLogP4.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
N-[2-(2-bromoethyl)pentyl]-2,6-difluorobenzamide
CID 106117950
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
CID 106117843
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
N-[2-(2-bromoethyl)pentyl]-2-fluoro-6-hydroxybenzamide
CID 106117986
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
CID 107691145
N-(4-bromo-2-methylbutyl)-2,6-dichlorobenzamide
CID 114316754

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide (CID 106118239) is N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide is CCCC(CCBr)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide?
The InChIKey is PATWYBWVAGYDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-2-4-10(7-8-15)9-17-14(19)13-11(16)5-3-6-12(13)18(20)21/h3,5-6,10H,2,4,7-9H2,1H3,(H,17,19).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide?
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide has a molecular weight of 377.67 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 106118239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).