N-(4-bromopentyl)-2-methyl-3-nitrobenzamide

C13H17BrN2O3 — CID 106130405

IUPACN-(4-bromopentyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCCC(C)Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-9(14)5-4-8-15-13(17)11-6-3-7-12(10(11)2)16(18)19/h3,6-7,9H,4-5,8H2,1-2H3,(H,15,17)
InChIKeyWXCJQSDWDRSAOJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.20
Rot. Bonds6

About N-(4-bromopentyl)-2-methyl-3-nitrobenzamide

N-(4-bromopentyl)-2-methyl-3-nitrobenzamide (PubChem CID 106130405) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(4-bromopentyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-2-methyl-3-nitrobenzamide
PubChem CID106130405
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(4-bromopentyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCCC(C)Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-9(14)5-4-8-15-13(17)11-6-3-7-12(10(11)2)16(18)19/h3,6-7,9H,4-5,8H2,1-2H3,(H,15,17)
InChIKeyWXCJQSDWDRSAOJ-UHFFFAOYSA-N
XLogP3.20
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.20
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-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
3-bromo-N-(4-bromopentyl)-2-methylbenzamide
CID 106130435
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(4-bromopentyl)-2-methyl-3-nitrobenzamide (CID 106130405) is N-(4-bromopentyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromopentyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(4-bromopentyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCCC(C)Br)cccc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromopentyl)-2-methyl-3-nitrobenzamide?
The InChIKey is WXCJQSDWDRSAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(14)5-4-8-15-13(17)11-6-3-7-12(10(11)2)16(18)19/h3,6-7,9H,4-5,8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromopentyl)-2-methyl-3-nitrobenzamide?
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 106130405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).