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

C16H13BrCl2N2O — CID 44521973

IUPAC1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O.BrH/c17-13-6-5-10(7-14(13)18)15(21)9-20-8-11-3-1-2-4-12(11)16(20)19;/h1-7,19H,8-9H2;1H/b19-16-;
InChIKeyFYDNBWKBGOZUJJ-JWJVXZKMSA-N
MW400.10 g/mol
LogP4.60
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 44521973) has the molecular formula C16H13BrCl2N2O and a molecular weight of 400.10 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
PubChem CID44521973
Molecular FormulaC16H13BrCl2N2O
Molecular Weight400.10 g/mol
Exact Mass397.96
IUPAC Name1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O.BrH/c17-13-6-5-10(7-14(13)18)15(21)9-20-8-11-3-1-2-4-12(11)16(20)19;/h1-7,19H,8-9H2;1H/b19-16-;
InChIKeyFYDNBWKBGOZUJJ-JWJVXZKMSA-N
XLogP4.60
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.10
LogP ≤ 54.60
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-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (CID 44521973) is 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The InChIKey is FYDNBWKBGOZUJJ-JWJVXZKMSA-N. The full InChI is InChI=1S/C16H12Cl2N2O.BrH/c17-13-6-5-10(7-14(13)18)15(21)9-20-8-11-3-1-2-4-12(11)16(20)19;/h1-7,19H,8-9H2;1H/b19-16-;.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 400.10 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 44521973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).