4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide

C15H12BrN3O — CID 4638267

IUPAC4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide
SMILES[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O/c16-12-7-5-10(6-8-12)15(20)18-19-9-11-3-1-2-4-13(11)14(19)17/h1-8,17H,9H2,(H,18,20)/b17-14+
InChIKeyHOAJTZLQLVBTCI-SAPNQHFASA-N
MW330.19 g/mol
LogP2.94
Rot. Bonds2

About 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide

4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide (PubChem CID 4638267) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide
PubChem CID4638267
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide
SMILES[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O/c16-12-7-5-10(6-8-12)15(20)18-19-9-11-3-1-2-4-13(11)14(19)17/h1-8,17H,9H2,(H,18,20)/b17-14+
InChIKeyHOAJTZLQLVBTCI-SAPNQHFASA-N
XLogP2.94
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide (CID 4638267) is 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide is [H]/N=C1\c2ccccc2CN1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide?
The InChIKey is HOAJTZLQLVBTCI-SAPNQHFASA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-12-7-5-10(6-8-12)15(20)18-19-9-11-3-1-2-4-13(11)14(19)17/h1-8,17H,9H2,(H,18,20)/b17-14+.
What are the key properties of 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide?
4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide has a molecular weight of 330.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-imino-1H-isoindol-2-yl)benzamide is sourced from PubChem (CID 4638267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).