5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide

C14H12BrN3O3 — CID 115297130

IUPAC5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2cc(N)ccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O3/c1-8-12(3-2-4-13(8)18(20)21)17-14(19)10-7-9(16)5-6-11(10)15/h2-7H,16H2,1H3,(H,17,19)
InChIKeyFDJSCCQCPHRRRP-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.50
Rot. Bonds3

About 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide

5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 115297130) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID115297130
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2cc(N)ccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O3/c1-8-12(3-2-4-13(8)18(20)21)17-14(19)10-7-9(16)5-6-11(10)15/h2-7H,16H2,1H3,(H,17,19)
InChIKeyFDJSCCQCPHRRRP-UHFFFAOYSA-N
XLogP3.50
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-bromo-5-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 18190907
3-bromo-2-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 106544040
2-bromo-4-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 18197993
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 43600155
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
2-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309
3-bromo-4-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 103841663
5-amino-2-bromo-N-(3-hydroxy-2,4-dimethylphenyl)benzamide
CID 115297143
(2-methyl-3-nitrophenyl)urea
CID 22416531
2,4-difluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 9398210

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide (CID 115297130) is 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide is Cc1c(NC(=O)c2cc(N)ccc2Br)cccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is FDJSCCQCPHRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-12(3-2-4-13(8)18(20)21)17-14(19)10-7-9(16)5-6-11(10)15/h2-7H,16H2,1H3,(H,17,19).
What are the key properties of 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide?
5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 350.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 115297130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).