4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile

C12H16BrNO — CID 12931920

IUPAC4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile
SMILESC=C(Br)CC(C#N)C1(O)CCCC=C1C
InChIInChI=1S/C12H16BrNO/c1-9-5-3-4-6-12(9,15)11(8-14)7-10(2)13/h5,11,15H,2-4,6-7H2,1H3
InChIKeyCATXKUJHZVLTII-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.29
Rot. Bonds3

About 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile

4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile (PubChem CID 12931920) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile.

Molecular Properties

Compound Name4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile
PubChem CID12931920
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile
SMILESC=C(Br)CC(C#N)C1(O)CCCC=C1C
InChIInChI=1S/C12H16BrNO/c1-9-5-3-4-6-12(9,15)11(8-14)7-10(2)13/h5,11,15H,2-4,6-7H2,1H3
InChIKeyCATXKUJHZVLTII-UHFFFAOYSA-N
XLogP3.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)propanenitrile
CID 124113451
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)hexanenitrile
CID 124113455
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile
CID 134560305
2-(1-Hydroxycyclohex-2-en-1-yl)propanenitrile
CID 12571344
3-Hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile
CID 12871467
(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile
CID 53310337
(3R)-3-hydroxy-3-[(1S)-4-methylcyclohex-3-en-1-yl]butanenitrile
CID 96011021
2-Bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile
CID 101065261

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile?
The IUPAC name of 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile (CID 12931920) is 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile.
What is the SMILES notation for 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile?
The canonical SMILES for 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile is C=C(Br)CC(C#N)C1(O)CCCC=C1C.
What is the InChIKey of 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile?
The InChIKey is CATXKUJHZVLTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-5-3-4-6-12(9,15)11(8-14)7-10(2)13/h5,11,15H,2-4,6-7H2,1H3.
What are the key properties of 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile?
4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile has a molecular weight of 270.17 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile is sourced from PubChem (CID 12931920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).