2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile

C14H10N4O2 — CID 168607608

IUPAC2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(C(C)=O)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H10N4O2/c1-9(19)10-3-4-12(14(5-10)20-2)18-13(8-17)11(6-15)7-16/h3-5,18H,1-2H3
InChIKeyMFKFOYVWRYRUTD-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile

2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607608) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607608
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(C(C)=O)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H10N4O2/c1-9(19)10-3-4-12(14(5-10)20-2)18-13(8-17)11(6-15)7-16/h3-5,18H,1-2H3
InChIKeyMFKFOYVWRYRUTD-UHFFFAOYSA-N
XLogP2.13
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-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

3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile
CID 168607212
N-(4-acetyl-2-methoxyphenyl)formamide
CID 145382079
pyridin-4-ylmethyl N-(4-acetyl-2-methoxyphenyl)carbamate
CID 20716333
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
CID 168607787
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
piperidin-4-ylmethyl N-(4-acetyl-2-methoxyphenyl)carbamate
CID 20716331
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
2-(2-acetamido-5-acetylphenoxy)-N-(2,4-dimethoxyphenyl)acetamide
CID 24534009
N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607620

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile (CID 168607608) is 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile is COc1cc(C(C)=O)ccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is MFKFOYVWRYRUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-9(19)10-3-4-12(14(5-10)20-2)18-13(8-17)11(6-15)7-16/h3-5,18H,1-2H3.
What are the key properties of 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile?
2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 266.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).