5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile

C11H11BrN2 — CID 170163156

IUPAC5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile
SMILESCC1(C)c2cc(Br)ccc2NC1C#N
InChIInChI=1S/C11H11BrN2/c1-11(2)8-5-7(12)3-4-9(8)14-10(11)6-13/h3-5,10,14H,1-2H3
InChIKeyJYWKXOSMILNXEX-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.04
Rot. Bonds

About 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile

5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile (PubChem CID 170163156) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile
PubChem CID170163156
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile
SMILESCC1(C)c2cc(Br)ccc2NC1C#N
InChIInChI=1S/C11H11BrN2/c1-11(2)8-5-7(12)3-4-9(8)14-10(11)6-13/h3-5,10,14H,1-2H3
InChIKeyJYWKXOSMILNXEX-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile?
The IUPAC name of 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile (CID 170163156) is 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile.
What is the SMILES notation for 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile?
The canonical SMILES for 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile is CC1(C)c2cc(Br)ccc2NC1C#N.
What is the InChIKey of 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile?
The InChIKey is JYWKXOSMILNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-11(2)8-5-7(12)3-4-9(8)14-10(11)6-13/h3-5,10,14H,1-2H3.
What are the key properties of 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile?
5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile has a molecular weight of 251.13 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile is sourced from PubChem (CID 170163156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).