2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile

C17H11BrN2O2 — CID 10641894

IUPAC2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile
SMILESCc1cc(Br)c(C#N)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11BrN2O2/c1-10-6-15(18)11(8-19)7-12(10)9-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-7H,9H2,1H3
InChIKeyWJTHZFBDFSIUQP-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.43
Rot. Bonds2

About 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile

2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile (PubChem CID 10641894) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile
PubChem CID10641894
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile
SMILESCc1cc(Br)c(C#N)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11BrN2O2/c1-10-6-15(18)11(8-19)7-12(10)9-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-7H,9H2,1H3
InChIKeyWJTHZFBDFSIUQP-UHFFFAOYSA-N
XLogP3.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylbenzonitrile
CID 10641895
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile
CID 67187918
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
CID 10692408
2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
CID 168518990
2-[(5-bromo-3-methyl-2-pyridinyl)methyl]isoindole-1,3-dione
CID 134217108
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile?
The IUPAC name of 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile (CID 10641894) is 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile.
What is the SMILES notation for 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile?
The canonical SMILES for 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile is Cc1cc(Br)c(C#N)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile?
The InChIKey is WJTHZFBDFSIUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c1-10-6-15(18)11(8-19)7-12(10)9-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-7H,9H2,1H3.
What are the key properties of 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile?
2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile has a molecular weight of 355.19 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile is sourced from PubChem (CID 10641894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).