2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile

C13H7BrN2O — CID 8855100

IUPAC2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
SMILESC#CCOc1ccc(Br)cc1C=C(C#N)C#N
InChIInChI=1S/C13H7BrN2O/c1-2-5-17-13-4-3-12(14)7-11(13)6-10(8-15)9-16/h1,3-4,6-7H,5H2
InChIKeyWLZPIZRIZPSOSL-UHFFFAOYSA-N
MW287.12 g/mol
LogP2.89
Rot. Bonds3

About 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile

2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile (PubChem CID 8855100) has the molecular formula C13H7BrN2O and a molecular weight of 287.12 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
PubChem CID8855100
Molecular FormulaC13H7BrN2O
Molecular Weight287.12 g/mol
Exact Mass285.97
IUPAC Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
SMILESC#CCOc1ccc(Br)cc1C=C(C#N)C#N
InChIInChI=1S/C13H7BrN2O/c1-2-5-17-13-4-3-12(14)7-11(13)6-10(8-15)9-16/h1,3-4,6-7H,5H2
InChIKeyWLZPIZRIZPSOSL-UHFFFAOYSA-N
XLogP2.89
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865813
(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126384191
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862977
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
5-bromo-2-prop-2-ynoxyaniline
CID 65430515
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 126039162
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile (CID 8855100) is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile is C#CCOc1ccc(Br)cc1C=C(C#N)C#N.
What is the InChIKey of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile?
The InChIKey is WLZPIZRIZPSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O/c1-2-5-17-13-4-3-12(14)7-11(13)6-10(8-15)9-16/h1,3-4,6-7H,5H2.
What are the key properties of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile?
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile has a molecular weight of 287.12 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 8855100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).