N-(6-bromohexyl)-3-methyl-2-nitrobenzamide

C14H19BrN2O3 — CID 107847503

IUPACN-(6-bromohexyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCCCCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-11-7-6-8-12(13(11)17(19)20)14(18)16-10-5-3-2-4-9-15/h6-8H,2-5,9-10H2,1H3,(H,16,18)
InChIKeyQDCBLMZXUULYPQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.59
Rot. Bonds8

About N-(6-bromohexyl)-3-methyl-2-nitrobenzamide

N-(6-bromohexyl)-3-methyl-2-nitrobenzamide (PubChem CID 107847503) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-(6-bromohexyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-3-methyl-2-nitrobenzamide
PubChem CID107847503
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-(6-bromohexyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCCCCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-11-7-6-8-12(13(11)17(19)20)14(18)16-10-5-3-2-4-9-15/h6-8H,2-5,9-10H2,1H3,(H,16,18)
InChIKeyQDCBLMZXUULYPQ-UHFFFAOYSA-N
XLogP3.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.59
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-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide
CID 107322114
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
CID 46514864
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(6-bromohexyl)-3-methyl-2-nitrobenzamide (CID 107847503) is N-(6-bromohexyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(6-bromohexyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(6-bromohexyl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCCCCCCBr)c1[N+](=O)[O-].
What is the InChIKey of N-(6-bromohexyl)-3-methyl-2-nitrobenzamide?
The InChIKey is QDCBLMZXUULYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-11-7-6-8-12(13(11)17(19)20)14(18)16-10-5-3-2-4-9-15/h6-8H,2-5,9-10H2,1H3,(H,16,18).
What are the key properties of N-(6-bromohexyl)-3-methyl-2-nitrobenzamide?
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide has a molecular weight of 343.22 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 107847503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).