N-(5-bromopentyl)-2-methyl-4-nitrobenzamide

C13H17BrN2O3 — CID 107321880

IUPACN-(5-bromopentyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCCCCCBr
InChIInChI=1S/C13H17BrN2O3/c1-10-9-11(16(18)19)5-6-12(10)13(17)15-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyWQIBLFVYBBQZDN-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.20
Rot. Bonds7

About N-(5-bromopentyl)-2-methyl-4-nitrobenzamide

N-(5-bromopentyl)-2-methyl-4-nitrobenzamide (PubChem CID 107321880) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(5-bromopentyl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-2-methyl-4-nitrobenzamide
PubChem CID107321880
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(5-bromopentyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCCCCCBr
InChIInChI=1S/C13H17BrN2O3/c1-10-9-11(16(18)19)5-6-12(10)13(17)15-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyWQIBLFVYBBQZDN-UHFFFAOYSA-N
XLogP3.20
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
4-bromo-N-(6-bromohexyl)-2-methylbenzamide
CID 107847484
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
CID 106143939
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide (CID 107321880) is N-(5-bromopentyl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(5-bromopentyl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCCCCCBr.
What is the InChIKey of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?
The InChIKey is WQIBLFVYBBQZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-10-9-11(16(18)19)5-6-12(10)13(17)15-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,17).
What are the key properties of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 107321880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).