2-(4-methoxybutylidene)propanedinitrile

C8H10N2O — CID 87857821

IUPAC2-(4-methoxybutylidene)propanedinitrile
SMILESCOCCCC=C(C#N)C#N
InChIInChI=1S/C8H10N2O/c1-11-5-3-2-4-8(6-9)7-10/h4H,2-3,5H2,1H3
InChIKeyQGDQDGFTODLHCL-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-methoxybutylidene)propanedinitrile

2-(4-methoxybutylidene)propanedinitrile (PubChem CID 87857821) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-(4-methoxybutylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-methoxybutylidene)propanedinitrile
PubChem CID87857821
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name2-(4-methoxybutylidene)propanedinitrile
SMILESCOCCCC=C(C#N)C#N
InChIInChI=1S/C8H10N2O/c1-11-5-3-2-4-8(6-9)7-10/h4H,2-3,5H2,1H3
InChIKeyQGDQDGFTODLHCL-UHFFFAOYSA-N
XLogP1.39
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-methylhex-2-ene
CID 59087760
(Z)-2-(methoxymethyl)hept-2-enenitrile
CID 14221071
1,1-difluoro-6-methoxyhex-1-ene
CID 91005146
3-methoxypropyl 2-cyanohex-2-eneperoxoate
CID 158611774
N-(cyanomethyl)-4-methoxybutanamide
CID 78989538
(Z)-1-methoxynon-4-ene
CID 59123720
4-methoxybutylcyanamide
CID 62483086
2,8-dimethylnona-2,7-dienenitrile
CID 162785101
methyl (Z)-7-methoxyhept-3-enoate
CID 117267279
3-methoxypropanenitrile
CID 161061289
2-[(ethoxyamino)methylidene]propanedinitrile
CID 119098296
2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
CID 54231660

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutylidene)propanedinitrile?
The IUPAC name of 2-(4-methoxybutylidene)propanedinitrile (CID 87857821) is 2-(4-methoxybutylidene)propanedinitrile.
What is the SMILES notation for 2-(4-methoxybutylidene)propanedinitrile?
The canonical SMILES for 2-(4-methoxybutylidene)propanedinitrile is COCCCC=C(C#N)C#N.
What is the InChIKey of 2-(4-methoxybutylidene)propanedinitrile?
The InChIKey is QGDQDGFTODLHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-11-5-3-2-4-8(6-9)7-10/h4H,2-3,5H2,1H3.
What are the key properties of 2-(4-methoxybutylidene)propanedinitrile?
2-(4-methoxybutylidene)propanedinitrile has a molecular weight of 150.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylidene)propanedinitrile is sourced from PubChem (CID 87857821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).