4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide

C14H19BrN2O3 — CID 78965821

IUPAC4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H19BrN2O3/c1-9(14(2,3)4)8-16-13(18)10-5-6-11(15)12(7-10)17(19)20/h5-7,9H,8H2,1-4H3,(H,16,18)
InChIKeyZJHLPFNSZMOPOQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.77
Rot. Bonds4

About 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide

4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide (PubChem CID 78965821) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
PubChem CID78965821
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H19BrN2O3/c1-9(14(2,3)4)8-16-13(18)10-5-6-11(15)12(7-10)17(19)20/h5-7,9H,8H2,1-4H3,(H,16,18)
InChIKeyZJHLPFNSZMOPOQ-UHFFFAOYSA-N
XLogP3.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-bromo-3-hydroxy-N-(2,3,3-trimethylbutyl)benzamide
CID 103873277
4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
CID 106285005
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
4-amino-3-bromo-N-(2,3,3-trimethylbutyl)benzamide
CID 83143162
2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 83145232
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742462
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide (CID 78965821) is 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide is CC(CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The InChIKey is ZJHLPFNSZMOPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(14(2,3)4)8-16-13(18)10-5-6-11(15)12(7-10)17(19)20/h5-7,9H,8H2,1-4H3,(H,16,18).
What are the key properties of 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide has a molecular weight of 343.22 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide is sourced from PubChem (CID 78965821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).