1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

C16H14Br2N2O — CID 44789494

IUPAC1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O.BrH/c17-13-7-5-11(6-8-13)15(20)10-19-9-12-3-1-2-4-14(12)16(19)18;/h1-8,18H,9-10H2;1H/b18-16-;
InChIKeyYDXRIJPXSNSMTP-FTUZMNKQSA-N
MW410.11 g/mol
LogP4.05
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 44789494) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
PubChem CID44789494
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O.BrH/c17-13-7-5-11(6-8-13)15(20)10-19-9-12-3-1-2-4-14(12)16(19)18;/h1-8,18H,9-10H2;1H/b18-16-;
InChIKeyYDXRIJPXSNSMTP-FTUZMNKQSA-N
XLogP4.05
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (CID 44789494) is 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The InChIKey is YDXRIJPXSNSMTP-FTUZMNKQSA-N. The full InChI is InChI=1S/C16H13BrN2O.BrH/c17-13-7-5-11(6-8-13)15(20)10-19-9-12-3-1-2-4-14(12)16(19)18;/h1-8,18H,9-10H2;1H/b18-16-;.
What are the key properties of 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 410.11 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 44789494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).