(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile

C10H10BrN — CID 155280871

IUPAC(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(C#N)\C=C(/C=C)CBr
InChIInChI=1S/C10H10BrN/c1-3-5-10(8-12)6-9(4-2)7-11/h3-6H,1-2,7H2/b9-6+,10-5+
InChIKeyAPLHBMKICHCRLD-TXFIJWAUSA-N
MW224.10 g/mol
LogP3.13
Rot. Bonds4

About (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile

(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile (PubChem CID 155280871) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
PubChem CID155280871
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(C#N)\C=C(/C=C)CBr
InChIInChI=1S/C10H10BrN/c1-3-5-10(8-12)6-9(4-2)7-11/h3-6H,1-2,7H2/b9-6+,10-5+
InChIKeyAPLHBMKICHCRLD-TXFIJWAUSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
(3E)-3-(bromomethyl)penta-1,3-diene;ethene
CID 145426536
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular nitrogen
CID 153376117
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
(3Z,6E)-7-(bromomethyl)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraene
CID 88949201
(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile
CID 145284840
(2E)-2-ethenyl-4-fluoropenta-2,4-dienenitrile
CID 143547944
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
(2Z)-2-(chloromethylidene)but-3-enenitrile
CID 14047701

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile (CID 155280871) is (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile is C=C/C=C(C#N)\C=C(/C=C)CBr.
What is the InChIKey of (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
The InChIKey is APLHBMKICHCRLD-TXFIJWAUSA-N. The full InChI is InChI=1S/C10H10BrN/c1-3-5-10(8-12)6-9(4-2)7-11/h3-6H,1-2,7H2/b9-6+,10-5+.
What are the key properties of (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile has a molecular weight of 224.10 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 155280871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).