2-[(3-pentoxyphenyl)methylidene]propanedinitrile

C15H16N2O — CID 83476785

IUPAC2-[(3-pentoxyphenyl)methylidene]propanedinitrile
SMILESCCCCCOc1cccc(C=C(C#N)C#N)c1
InChIInChI=1S/C15H16N2O/c1-2-3-4-8-18-15-7-5-6-13(10-15)9-14(11-16)12-17/h5-7,9-10H,2-4,8H2,1H3
InChIKeyCAWGPXTYOKJOEA-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.69
Rot. Bonds6

About 2-[(3-pentoxyphenyl)methylidene]propanedinitrile

2-[(3-pentoxyphenyl)methylidene]propanedinitrile (PubChem CID 83476785) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(3-pentoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-pentoxyphenyl)methylidene]propanedinitrile
PubChem CID83476785
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-[(3-pentoxyphenyl)methylidene]propanedinitrile
SMILESCCCCCOc1cccc(C=C(C#N)C#N)c1
InChIInChI=1S/C15H16N2O/c1-2-3-4-8-18-15-7-5-6-13(10-15)9-14(11-16)12-17/h5-7,9-10H,2-4,8H2,1H3
InChIKeyCAWGPXTYOKJOEA-UHFFFAOYSA-N
XLogP3.69
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-pentoxyphenyl)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139
(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537057
1,3-dihexadecoxybenzene
CID 12686834
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile
CID 155550011
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
1-ethenyl-3-pentoxybenzene;N-ethylethanamine
CID 68645274
3-butoxybenzaldehyde;ethane
CID 91380350

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pentoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-pentoxyphenyl)methylidene]propanedinitrile (CID 83476785) is 2-[(3-pentoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-pentoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-pentoxyphenyl)methylidene]propanedinitrile is CCCCCOc1cccc(C=C(C#N)C#N)c1.
What is the InChIKey of 2-[(3-pentoxyphenyl)methylidene]propanedinitrile?
The InChIKey is CAWGPXTYOKJOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-3-4-8-18-15-7-5-6-13(10-15)9-14(11-16)12-17/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of 2-[(3-pentoxyphenyl)methylidene]propanedinitrile?
2-[(3-pentoxyphenyl)methylidene]propanedinitrile has a molecular weight of 240.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pentoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 83476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).