4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide

C15H14BrN3O — CID 114904035

IUPAC4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1N1Cc2ccccc2C1
InChIInChI=1S/C15H14BrN3O/c16-12-5-6-13(15(17)18-20)14(7-12)19-8-10-3-1-2-4-11(10)9-19/h1-7,20H,8-9H2,(H2,17,18)
InChIKeyLYUPERMJDZBKMJ-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.06
Rot. Bonds2

About 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide

4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 114904035) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID114904035
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1N1Cc2ccccc2C1
InChIInChI=1S/C15H14BrN3O/c16-12-5-6-13(15(17)18-20)14(7-12)19-8-10-3-1-2-4-11(10)9-19/h1-7,20H,8-9H2,(H2,17,18)
InChIKeyLYUPERMJDZBKMJ-UHFFFAOYSA-N
XLogP3.06
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide (CID 114904035) is 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1N1Cc2ccccc2C1.
What is the InChIKey of 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is LYUPERMJDZBKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-12-5-6-13(15(17)18-20)14(7-12)19-8-10-3-1-2-4-11(10)9-19/h1-7,20H,8-9H2,(H2,17,18).
What are the key properties of 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 332.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114904035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).