3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide

C13H16BrClN2O3 — CID 106142912

IUPAC3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide
SMILESCC(C)(CCCl)CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrClN2O3/c1-13(2,3-4-15)8-16-12(18)9-5-10(14)7-11(6-9)17(19)20/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyNYHAAGKLCPGOKI-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.74
Rot. Bonds6

About 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide

3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide (PubChem CID 106142912) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide
PubChem CID106142912
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide
SMILESCC(C)(CCCl)CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrClN2O3/c1-13(2,3-4-15)8-16-12(18)9-5-10(14)7-11(6-9)17(19)20/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyNYHAAGKLCPGOKI-UHFFFAOYSA-N
XLogP3.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.74
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-(3-amino-2,2-difluoropropyl)-3-bromo-5-nitrobenzamide
CID 114383703
3-bromo-N-(2-chlorobutyl)-5-nitrobenzamide
CID 113492849
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
3,5-dibromo-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 113349822
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
CID 103899509
3-bromo-5-chloro-N-(5-chloro-2,2-dimethylpentyl)benzamide
CID 106144604
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
CID 113275611
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide (CID 106142912) is 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide is CC(C)(CCCl)CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide?
The InChIKey is NYHAAGKLCPGOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-13(2,3-4-15)8-16-12(18)9-5-10(14)7-11(6-9)17(19)20/h5-7H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide?
3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide has a molecular weight of 363.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 106142912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).