(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile

C14H15N3 — CID 142085260

IUPAC(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile
SMILES[H]/N=C(C(/C#N)=C/c1c(C)cccc1C)\C(C)=N\[H]
InChIInChI=1S/C14H15N3/c1-9-5-4-6-10(2)13(9)7-12(8-15)14(17)11(3)16/h4-7,16-17H,1-3H3/b12-7+,16-11+,17-14+
InChIKeySANIZMCKNYHHSH-CBWKIZERSA-N
MW225.29 g/mol
LogP3.27
Rot. Bonds3

About (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile

(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile (PubChem CID 142085260) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile
PubChem CID142085260
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile
SMILES[H]/N=C(C(/C#N)=C/c1c(C)cccc1C)\C(C)=N\[H]
InChIInChI=1S/C14H15N3/c1-9-5-4-6-10(2)13(9)7-12(8-15)14(17)11(3)16/h4-7,16-17H,1-3H3/b12-7+,16-11+,17-14+
InChIKeySANIZMCKNYHHSH-CBWKIZERSA-N
XLogP3.27
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile
CID 137078496
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
3,4-diimino-2-methylidenehexanenitrile;2-methylaniline
CID 142085232
(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828339
2,6-dimethylbenzaldehyde
CID 159545887
2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
CID 130159320
1-chloro-3-methyl-2-(2-methylprop-1-enyl)benzene
CID 134266599
(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide
CID 126003073
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile?
The IUPAC name of (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile (CID 142085260) is (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile.
What is the SMILES notation for (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile?
The canonical SMILES for (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile is [H]/N=C(C(/C#N)=C/c1c(C)cccc1C)\C(C)=N\[H].
What is the InChIKey of (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile?
The InChIKey is SANIZMCKNYHHSH-CBWKIZERSA-N. The full InChI is InChI=1S/C14H15N3/c1-9-5-4-6-10(2)13(9)7-12(8-15)14(17)11(3)16/h4-7,16-17H,1-3H3/b12-7+,16-11+,17-14+.
What are the key properties of (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile?
(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile has a molecular weight of 225.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile is sourced from PubChem (CID 142085260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).