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

C13H17BrN2O3 — CID 106130549

IUPACN-(4-bromopentyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H17BrN2O3/c1-9-5-6-11(16(18)19)8-12(9)13(17)15-7-3-4-10(2)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyKRRZKVOIDWLICX-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.20
Rot. Bonds6

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

N-(4-bromopentyl)-2-methyl-5-nitrobenzamide (PubChem CID 106130549) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(4-bromopentyl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-2-methyl-5-nitrobenzamide
PubChem CID106130549
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(4-bromopentyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H17BrN2O3/c1-9-5-6-11(16(18)19)8-12(9)13(17)15-7-3-4-10(2)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyKRRZKVOIDWLICX-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-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
N-(4-bromopentyl)-4-chloro-2-methylbenzamide
CID 106131582
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(4-bromopentyl)-2-methyl-5-nitrobenzamide (CID 106130549) is N-(4-bromopentyl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-bromopentyl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(4-bromopentyl)-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCCCC(C)Br.
What is the InChIKey of N-(4-bromopentyl)-2-methyl-5-nitrobenzamide?
The InChIKey is KRRZKVOIDWLICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9-5-6-11(16(18)19)8-12(9)13(17)15-7-3-4-10(2)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromopentyl)-2-methyl-5-nitrobenzamide?
N-(4-bromopentyl)-2-methyl-5-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-5-nitrobenzamide is sourced from PubChem (CID 106130549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).