N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide

C14H19BrN2O3 — CID 106169517

IUPACN-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
SMILESCCC(C)(CCBr)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-4-14(3,8-9-15)16-13(18)11-7-5-6-10(2)12(11)17(19)20/h5-7H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyYYKJEUCKEIMPMQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.59
Rot. Bonds6

About N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide

N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide (PubChem CID 106169517) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
PubChem CID106169517
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
SMILESCCC(C)(CCBr)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-4-14(3,8-9-15)16-13(18)11-7-5-6-10(2)12(11)17(19)20/h5-7H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyYYKJEUCKEIMPMQ-UHFFFAOYSA-N
XLogP3.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': '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-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
CID 106169348
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
N-(1-bromo-3-methylpentan-3-yl)-2-hydroxy-3-methoxybenzamide
CID 114153212
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
N-(1-bromo-3-methylpentan-3-yl)-2-chloro-4-methylbenzamide
CID 106169565
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide (CID 106169517) is N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide is CCC(C)(CCBr)NC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is YYKJEUCKEIMPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-14(3,8-9-15)16-13(18)11-7-5-6-10(2)12(11)17(19)20/h5-7H,4,8-9H2,1-3H3,(H,16,18).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide has a molecular weight of 343.22 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 106169517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).