4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide

C13H17BrN2O3 — CID 43430284

IUPAC4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3/c1-4-5-9(2)15(3)13(17)10-6-7-11(14)12(8-10)16(18)19/h6-9H,4-5H2,1-3H3
InChIKeyJFCDVSMNFGZNJI-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.62
Rot. Bonds5

About 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide

4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide (PubChem CID 43430284) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
PubChem CID43430284
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3/c1-4-5-9(2)15(3)13(17)10-6-7-11(14)12(8-10)16(18)19/h6-9H,4-5H2,1-3H3
InChIKeyJFCDVSMNFGZNJI-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103188589
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
CID 96523716
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
4-bromo-N-methyl-N-pentan-2-ylbenzamide
CID 43430203
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
4-bromo-N-ethyl-N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 60741118
4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115636279
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
The IUPAC name of 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide (CID 43430284) is 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
The canonical SMILES for 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
The InChIKey is JFCDVSMNFGZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-5-9(2)15(3)13(17)10-6-7-11(14)12(8-10)16(18)19/h6-9H,4-5H2,1-3H3.
What are the key properties of 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide is sourced from PubChem (CID 43430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).