(2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one

C17H15BrN2O — CID 76763912

IUPAC(2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one
SMILES[H]/N=C1\c2ccccc2CN1[C@@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O/c1-11(16(21)12-6-8-14(18)9-7-12)20-10-13-4-2-3-5-15(13)17(20)19/h2-9,11,19H,10H2,1H3/b19-17+/t11-/m0/s1
InChIKeyWLNYPBVOIFFGLM-REQQQCDJSA-N
MW343.22 g/mol
LogP3.86
Rot. Bonds3

About (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one

(2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one (PubChem CID 76763912) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one
PubChem CID76763912
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name(2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one
SMILES[H]/N=C1\c2ccccc2CN1[C@@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O/c1-11(16(21)12-6-8-14(18)9-7-12)20-10-13-4-2-3-5-15(13)17(20)19/h2-9,11,19H,10H2,1H3/b19-17+/t11-/m0/s1
InChIKeyWLNYPBVOIFFGLM-REQQQCDJSA-N
XLogP3.86
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.86
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 (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one (CID 76763912) is (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one is [H]/N=C1\c2ccccc2CN1[C@@H](C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one?
The InChIKey is WLNYPBVOIFFGLM-REQQQCDJSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-11(16(21)12-6-8-14(18)9-7-12)20-10-13-4-2-3-5-15(13)17(20)19/h2-9,11,19H,10H2,1H3/b19-17+/t11-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one?
(2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one has a molecular weight of 343.22 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-(3-imino-1H-isoindol-2-yl)propan-1-one is sourced from PubChem (CID 76763912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).