2-amino-4-(bromomethyl)benzamide

C8H9BrN2O — CID 91583804

IUPAC2-amino-4-(bromomethyl)benzamide
SMILESNC(=O)c1ccc(CBr)cc1N
InChIInChI=1S/C8H9BrN2O/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3H,4,10H2,(H2,11,12)
InChIKeyBAPSLQCAPKRISM-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.26
Rot. Bonds2

About 2-amino-4-(bromomethyl)benzamide

2-amino-4-(bromomethyl)benzamide (PubChem CID 91583804) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 2-amino-4-(bromomethyl)benzamide.

Molecular Properties

Compound Name2-amino-4-(bromomethyl)benzamide
PubChem CID91583804
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name2-amino-4-(bromomethyl)benzamide
SMILESNC(=O)c1ccc(CBr)cc1N
InChIInChI=1S/C8H9BrN2O/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3H,4,10H2,(H2,11,12)
InChIKeyBAPSLQCAPKRISM-UHFFFAOYSA-N
XLogP1.26
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(bromomethyl)benzamide?
The IUPAC name of 2-amino-4-(bromomethyl)benzamide (CID 91583804) is 2-amino-4-(bromomethyl)benzamide.
What is the SMILES notation for 2-amino-4-(bromomethyl)benzamide?
The canonical SMILES for 2-amino-4-(bromomethyl)benzamide is NC(=O)c1ccc(CBr)cc1N.
What is the InChIKey of 2-amino-4-(bromomethyl)benzamide?
The InChIKey is BAPSLQCAPKRISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3H,4,10H2,(H2,11,12).
What are the key properties of 2-amino-4-(bromomethyl)benzamide?
2-amino-4-(bromomethyl)benzamide has a molecular weight of 229.08 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(bromomethyl)benzamide is sourced from PubChem (CID 91583804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).