4-bromo-3-imino-2-methylidenehex-4-enenitrile

C7H7BrN2 — CID 123959339

IUPAC4-bromo-3-imino-2-methylidenehex-4-enenitrile
SMILES[H]/N=C(\C(=C)C#N)C(Br)=CC
InChIInChI=1S/C7H7BrN2/c1-3-6(8)7(10)5(2)4-9/h3,10H,2H2,1H3/b6-3?,10-7+
InChIKeyNEAVPIJAKOLYJE-LGDMNXAZSA-N
MW199.05 g/mol
LogP2.38
Rot. Bonds2

About 4-bromo-3-imino-2-methylidenehex-4-enenitrile

4-bromo-3-imino-2-methylidenehex-4-enenitrile (PubChem CID 123959339) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 4-bromo-3-imino-2-methylidenehex-4-enenitrile.

Molecular Properties

Compound Name4-bromo-3-imino-2-methylidenehex-4-enenitrile
PubChem CID123959339
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name4-bromo-3-imino-2-methylidenehex-4-enenitrile
SMILES[H]/N=C(\C(=C)C#N)C(Br)=CC
InChIInChI=1S/C7H7BrN2/c1-3-6(8)7(10)5(2)4-9/h3,10H,2H2,1H3/b6-3?,10-7+
InChIKeyNEAVPIJAKOLYJE-LGDMNXAZSA-N
XLogP2.38
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-imino-2-methylidenehex-4-enenitrile?
The IUPAC name of 4-bromo-3-imino-2-methylidenehex-4-enenitrile (CID 123959339) is 4-bromo-3-imino-2-methylidenehex-4-enenitrile.
What is the SMILES notation for 4-bromo-3-imino-2-methylidenehex-4-enenitrile?
The canonical SMILES for 4-bromo-3-imino-2-methylidenehex-4-enenitrile is [H]/N=C(\C(=C)C#N)C(Br)=CC.
What is the InChIKey of 4-bromo-3-imino-2-methylidenehex-4-enenitrile?
The InChIKey is NEAVPIJAKOLYJE-LGDMNXAZSA-N. The full InChI is InChI=1S/C7H7BrN2/c1-3-6(8)7(10)5(2)4-9/h3,10H,2H2,1H3/b6-3?,10-7+.
What are the key properties of 4-bromo-3-imino-2-methylidenehex-4-enenitrile?
4-bromo-3-imino-2-methylidenehex-4-enenitrile has a molecular weight of 199.05 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-imino-2-methylidenehex-4-enenitrile is sourced from PubChem (CID 123959339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).