(E)-4-bromobut-2-enenitrile

C4H4BrN — CID 11126402

IUPAC(E)-4-bromobut-2-enenitrile
SMILESN#C/C=C/CBr
InChIInChI=1S/C4H4BrN/c5-3-1-2-4-6/h1-2H,3H2/b2-1+
InChIKeyDNQQWHOUZPHKMD-OWOJBTEDSA-N
MW145.99 g/mol
LogP1.46
Rot. Bonds1

About (E)-4-bromobut-2-enenitrile

(E)-4-bromobut-2-enenitrile (PubChem CID 11126402) has the molecular formula C4H4BrN and a molecular weight of 145.99 g/mol. Its IUPAC name is (E)-4-bromobut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-bromobut-2-enenitrile
PubChem CID11126402
Molecular FormulaC4H4BrN
Molecular Weight145.99 g/mol
Exact Mass144.95
IUPAC Name(E)-4-bromobut-2-enenitrile
SMILESN#C/C=C/CBr
InChIInChI=1S/C4H4BrN/c5-3-1-2-4-6/h1-2H,3H2/b2-1+
InChIKeyDNQQWHOUZPHKMD-OWOJBTEDSA-N
XLogP1.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.99
LogP ≤ 51.46
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'}

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Related Compounds

5-hydroxypent-2-enenitrile
CID 548826
(Z)-4-chlorobut-2-enenitrile
CID 23271284
4-nitrosobut-2-enenitrile
CID 54143377
(5E)-7-bromohepta-1,5-dien-3-yne
CID 91999239
methane;4-methoxybut-2-enenitrile
CID 158743313
methyl 4-cyanobut-3-enoate
CID 70503056
(E)-4-tri(propan-2-yloxy)silylbut-2-enenitrile
CID 139667644
4-(4-bromophenyl)but-2-enenitrile
CID 175198091
penta-1,4-diene-1,1,5-tricarbonitrile
CID 123885255
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
(E)-4-methylsulfonylbut-2-enenitrile
CID 90046571
(E)-undec-2-enenitrile
CID 6538104

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enenitrile?
The IUPAC name of (E)-4-bromobut-2-enenitrile (CID 11126402) is (E)-4-bromobut-2-enenitrile.
What is the SMILES notation for (E)-4-bromobut-2-enenitrile?
The canonical SMILES for (E)-4-bromobut-2-enenitrile is N#C/C=C/CBr.
What is the InChIKey of (E)-4-bromobut-2-enenitrile?
The InChIKey is DNQQWHOUZPHKMD-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4BrN/c5-3-1-2-4-6/h1-2H,3H2/b2-1+.
What are the key properties of (E)-4-bromobut-2-enenitrile?
(E)-4-bromobut-2-enenitrile has a molecular weight of 145.99 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromobut-2-enenitrile is sourced from PubChem (CID 11126402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).