2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile

C14H12N4O2 — CID 54284275

IUPAC2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
SMILESCOc1ccc(/N=C(\CC#N)C(C#N)C#N)cc1OC
InChIInChI=1S/C14H12N4O2/c1-19-13-4-3-11(7-14(13)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,10H,5H2,1-2H3/b18-12+
InChIKeyRSZODPZRRHGJAW-LDADJPATSA-N
MW268.28 g/mol
LogP2.35
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile

2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile (PubChem CID 54284275) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
PubChem CID54284275
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
SMILESCOc1ccc(/N=C(\CC#N)C(C#N)C#N)cc1OC
InChIInChI=1S/C14H12N4O2/c1-19-13-4-3-11(7-14(13)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,10H,5H2,1-2H3/b18-12+
InChIKeyRSZODPZRRHGJAW-LDADJPATSA-N
XLogP2.35
TPSA102.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile 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

2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
CID 54095535
N'-(3,4-dimethoxyphenyl)benzenecarboximidamide
CID 24834403
2-(3,4-dimethoxyanilino)prop-1-ene-1,1,3-tricarbonitrile
CID 19377324
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
2-chloro-N'-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanimidamide
CID 169368208
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
2-(4-methoxy-3-methylphenyl)guanidine
CID 62380394
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile (CID 54284275) is 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile is COc1ccc(/N=C(\CC#N)C(C#N)C#N)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
The InChIKey is RSZODPZRRHGJAW-LDADJPATSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-19-13-4-3-11(7-14(13)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,10H,5H2,1-2H3/b18-12+.
What are the key properties of 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile is sourced from PubChem (CID 54284275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).