(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide

C14H14N6 — CID 172976751

IUPAC(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)cc(C=CC#N)cc1C
InChIInChI=1S/C14H14N6/c1-9-6-11(4-3-5-15)7-10(2)13(9)20-19-12(8-16)14(17)18/h3-4,6-7,20H,1-2H3,(H3,17,18)/b4-3?,19-12+
InChIKeyBMKLOOFUCUPATR-ROVUFHOZSA-N
MW266.31 g/mol
LogP2.07
Rot. Bonds4

About (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976751) has the molecular formula C14H14N6 and a molecular weight of 266.31 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide
PubChem CID172976751
Molecular FormulaC14H14N6
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)cc(C=CC#N)cc1C
InChIInChI=1S/C14H14N6/c1-9-6-11(4-3-5-15)7-10(2)13(9)20-19-12(8-16)14(17)18/h3-4,6-7,20H,1-2H3,(H3,17,18)/b4-3?,19-12+
InChIKeyBMKLOOFUCUPATR-ROVUFHOZSA-N
XLogP2.07
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide (CID 172976751) is (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(C)cc(C=CC#N)cc1C.
What is the InChIKey of (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is BMKLOOFUCUPATR-ROVUFHOZSA-N. The full InChI is InChI=1S/C14H14N6/c1-9-6-11(4-3-5-15)7-10(2)13(9)20-19-12(8-16)14(17)18/h3-4,6-7,20H,1-2H3,(H3,17,18)/b4-3?,19-12+.
What are the key properties of (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 266.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).