2-(1-bromoethylidene)-4-methylhex-3-enenitrile

C9H12BrN — CID 123297642

IUPAC2-(1-bromoethylidene)-4-methylhex-3-enenitrile
SMILESCCC(C)=CC(C#N)=C(C)Br
InChIInChI=1S/C9H12BrN/c1-4-7(2)5-9(6-11)8(3)10/h5H,4H2,1-3H3
InChIKeyIRPWVAJQWDMHQH-UHFFFAOYSA-N
MW214.11 g/mol
LogP3.54
Rot. Bonds2

About 2-(1-bromoethylidene)-4-methylhex-3-enenitrile

2-(1-bromoethylidene)-4-methylhex-3-enenitrile (PubChem CID 123297642) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 2-(1-bromoethylidene)-4-methylhex-3-enenitrile.

Molecular Properties

Compound Name2-(1-bromoethylidene)-4-methylhex-3-enenitrile
PubChem CID123297642
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name2-(1-bromoethylidene)-4-methylhex-3-enenitrile
SMILESCCC(C)=CC(C#N)=C(C)Br
InChIInChI=1S/C9H12BrN/c1-4-7(2)5-9(6-11)8(3)10/h5H,4H2,1-3H3
InChIKeyIRPWVAJQWDMHQH-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile
CID 138643821
(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
CID 167485877
ethane;(E,4Z)-4-(1-fluoroethylidene)-6-methyloct-5-en-2-yne
CID 143345970
(Z)-4-methylhex-3-en-2-one
CID 12930146
(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile
CID 142854366
(2E,4E,6E)-5-ethyl-3,7-dimethylnona-2,4,6-triene
CID 10797426
(E)-1-bromo-2-methylbut-1-ene
CID 14503597
1-bromo-2-methylbut-1-ene
CID 54097343
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(E)-3-methylpent-2-enoic acid
CID 5473433
(Z)-3-methylpent-2-ene;(E)-3-methylpent-2-ene
CID 44630372
3,5-dimethylocta-3,5-diene
CID 54471932

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethylidene)-4-methylhex-3-enenitrile?
The IUPAC name of 2-(1-bromoethylidene)-4-methylhex-3-enenitrile (CID 123297642) is 2-(1-bromoethylidene)-4-methylhex-3-enenitrile.
What is the SMILES notation for 2-(1-bromoethylidene)-4-methylhex-3-enenitrile?
The canonical SMILES for 2-(1-bromoethylidene)-4-methylhex-3-enenitrile is CCC(C)=CC(C#N)=C(C)Br.
What is the InChIKey of 2-(1-bromoethylidene)-4-methylhex-3-enenitrile?
The InChIKey is IRPWVAJQWDMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-4-7(2)5-9(6-11)8(3)10/h5H,4H2,1-3H3.
What are the key properties of 2-(1-bromoethylidene)-4-methylhex-3-enenitrile?
2-(1-bromoethylidene)-4-methylhex-3-enenitrile has a molecular weight of 214.11 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethylidene)-4-methylhex-3-enenitrile is sourced from PubChem (CID 123297642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).