(3S)-5-bromo-3-methylhex-5-enenitrile

C7H10BrN — CID 11063158

IUPAC(3S)-5-bromo-3-methylhex-5-enenitrile
SMILESC=C(Br)C[C@@H](C)CC#N
InChIInChI=1S/C7H10BrN/c1-6(3-4-9)5-7(2)8/h6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyQSCPSLMVWAGKDD-LURJTMIESA-N
MW188.07 g/mol
LogP2.83
Rot. Bonds3

About (3S)-5-bromo-3-methylhex-5-enenitrile

(3S)-5-bromo-3-methylhex-5-enenitrile (PubChem CID 11063158) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is (3S)-5-bromo-3-methylhex-5-enenitrile.

Molecular Properties

Compound Name(3S)-5-bromo-3-methylhex-5-enenitrile
PubChem CID11063158
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name(3S)-5-bromo-3-methylhex-5-enenitrile
SMILESC=C(Br)C[C@@H](C)CC#N
InChIInChI=1S/C7H10BrN/c1-6(3-4-9)5-7(2)8/h6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyQSCPSLMVWAGKDD-LURJTMIESA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-4-bromo-3-methylbutanenitrile
CID 14216279
methyl 4-cyano-3-methylbutanoate
CID 83479099
3,7,7-trimethyl-5-oxooctanenitrile
CID 129272381
5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
CID 176543754
3-methyl-4-sulfanylbutanenitrile
CID 57098048
(3S)-3-methylhex-5-enenitrile
CID 139905657
(3-cyano-2-methylpropyl)boronic acid
CID 161293369
2,2,4-trimethylhexanedinitrile
CID 59281697
3-hydroxypentanedi(15N)nitrile
CID 25240589
(3R)-3-(prop-1-en-2-ylamino)butanenitrile
CID 177367987
4-bromo-N,N-dimethylpent-4-en-2-amine
CID 146393047
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-methylhex-5-enenitrile?
The IUPAC name of (3S)-5-bromo-3-methylhex-5-enenitrile (CID 11063158) is (3S)-5-bromo-3-methylhex-5-enenitrile.
What is the SMILES notation for (3S)-5-bromo-3-methylhex-5-enenitrile?
The canonical SMILES for (3S)-5-bromo-3-methylhex-5-enenitrile is C=C(Br)C[C@@H](C)CC#N.
What is the InChIKey of (3S)-5-bromo-3-methylhex-5-enenitrile?
The InChIKey is QSCPSLMVWAGKDD-LURJTMIESA-N. The full InChI is InChI=1S/C7H10BrN/c1-6(3-4-9)5-7(2)8/h6H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-5-bromo-3-methylhex-5-enenitrile?
(3S)-5-bromo-3-methylhex-5-enenitrile has a molecular weight of 188.07 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-methylhex-5-enenitrile is sourced from PubChem (CID 11063158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).