5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide

C15H12BrN3O2 — CID 115297134

IUPAC5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide
SMILESN#CCOc1cccc(NC(=O)c2cc(N)ccc2Br)c1
InChIInChI=1S/C15H12BrN3O2/c16-14-5-4-10(18)8-13(14)15(20)19-11-2-1-3-12(9-11)21-7-6-17/h1-5,8-9H,7,18H2,(H,19,20)
InChIKeyDXRYIGNGXDYUQF-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.19
Rot. Bonds4

About 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide

5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide (PubChem CID 115297134) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide
PubChem CID115297134
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide
SMILESN#CCOc1cccc(NC(=O)c2cc(N)ccc2Br)c1
InChIInChI=1S/C15H12BrN3O2/c16-14-5-4-10(18)8-13(14)15(20)19-11-2-1-3-12(9-11)21-7-6-17/h1-5,8-9H,7,18H2,(H,19,20)
InChIKeyDXRYIGNGXDYUQF-UHFFFAOYSA-N
XLogP3.19
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43708780
2-bromo-N-[3-(cyanomethoxy)phenyl]-4-fluorobenzamide
CID 43175442
4-bromo-3-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 80973651
4-bromo-2-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43805481
[3-(cyanomethoxy)phenyl]urea
CID 43369607
N-[3-(cyanomethoxy)phenyl]-2-hydroxy-3-methylbenzamide
CID 43369137
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
5-chloro-N-[3-(cyanomethoxy)phenyl]-2-hydroxybenzamide
CID 43369133
2-bromo-N-[3-(cyanomethoxy)phenyl]pyridine-4-carboxamide
CID 103754604
N-[3-(cyanomethoxy)phenyl]-2,6-dimethylbenzamide
CID 103714251
2-bromo-N-[4-(cyanomethoxy)phenyl]-5-methoxybenzamide
CID 30873503
3-bromo-5-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 103826633

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide?
The IUPAC name of 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide (CID 115297134) is 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide?
The canonical SMILES for 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide is N#CCOc1cccc(NC(=O)c2cc(N)ccc2Br)c1.
What is the InChIKey of 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide?
The InChIKey is DXRYIGNGXDYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-14-5-4-10(18)8-13(14)15(20)19-11-2-1-3-12(9-11)21-7-6-17/h1-5,8-9H,7,18H2,(H,19,20).
What are the key properties of 5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide?
5-amino-2-bromo-N-[3-(cyanomethoxy)phenyl]benzamide has a molecular weight of 346.18 g/mol, XLogP of 3.19, 4 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-[3-(cyanomethoxy)phenyl]benzamide is sourced from PubChem (CID 115297134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).