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

C15H12BrFN3O- — CID 53347060

IUPAC4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide
SMILES[Br-].[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FN3O.BrH/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);1H/p-1/b17-14+;
InChIKeyCREPCBUYNLRQER-KLSJZZFUSA-M
MW349.18 g/mol
LogP-0.68
Rot. Bonds2

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

4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide (PubChem CID 53347060) has the molecular formula C15H12BrFN3O- and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide.

Molecular Properties

Compound Name4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide
PubChem CID53347060
Molecular FormulaC15H12BrFN3O-
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide
SMILES[Br-].[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FN3O.BrH/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);1H/p-1/b17-14+;
InChIKeyCREPCBUYNLRQER-KLSJZZFUSA-M
XLogP-0.68
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 5-0.68
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-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide?
The IUPAC name of 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide (CID 53347060) is 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide.
What is the SMILES notation for 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide?
The canonical SMILES for 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide is [Br-].[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide?
The InChIKey is CREPCBUYNLRQER-KLSJZZFUSA-M. The full InChI is InChI=1S/C15H12FN3O.BrH/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);1H/p-1/b17-14+;.
What are the key properties of 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide?
4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide has a molecular weight of 349.18 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-imino-1H-isoindol-2-yl)benzamide bromide is sourced from PubChem (CID 53347060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).