2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile

C12H7IN4 — CID 168610702

IUPAC2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(NC(C#N)=C(C#N)C#N)cc1I
InChIInChI=1S/C12H7IN4/c1-8-2-3-10(4-11(8)13)17-12(7-16)9(5-14)6-15/h2-4,17H,1H3
InChIKeyQODOAMCGBUBLDQ-UHFFFAOYSA-N
MW334.12 g/mol
LogP2.84
Rot. Bonds2

About 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile

2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610702) has the molecular formula C12H7IN4 and a molecular weight of 334.12 g/mol. Its IUPAC name is 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610702
Molecular FormulaC12H7IN4
Molecular Weight334.12 g/mol
Exact Mass333.97
IUPAC Name2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(NC(C#N)=C(C#N)C#N)cc1I
InChIInChI=1S/C12H7IN4/c1-8-2-3-10(4-11(8)13)17-12(7-16)9(5-14)6-15/h2-4,17H,1H3
InChIKeyQODOAMCGBUBLDQ-UHFFFAOYSA-N
XLogP2.84
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile (CID 168610702) is 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile is Cc1ccc(NC(C#N)=C(C#N)C#N)cc1I.
What is the InChIKey of 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is QODOAMCGBUBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IN4/c1-8-2-3-10(4-11(8)13)17-12(7-16)9(5-14)6-15/h2-4,17H,1H3.
What are the key properties of 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile?
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 334.12 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).