4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile

C16H13N3O — CID 139772534

IUPAC4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
SMILESCCOc1ccc(Nc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C16H13N3O/c1-2-20-16-7-5-14(6-8-16)19-15-4-3-12(10-17)13(9-15)11-18/h3-9,19H,2H2,1H3
InChIKeyFWRFEXZZTXFEMP-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.57
Rot. Bonds4

About 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile

4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile (PubChem CID 139772534) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
PubChem CID139772534
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
SMILESCCOc1ccc(Nc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C16H13N3O/c1-2-20-16-7-5-14(6-8-16)19-15-4-3-12(10-17)13(9-15)11-18/h3-9,19H,2H2,1H3
InChIKeyFWRFEXZZTXFEMP-UHFFFAOYSA-N
XLogP3.57
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
2-bromo-4-(3-ethoxyanilino)benzonitrile
CID 107276122
4-N-(4-ethoxyphenyl)benzene-1,2,4-triamine
CID 106750281
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
2-(3,4-diethoxyanilino)benzonitrile
CID 28601733
4-(4-ethoxyanilino)pyridine-2-carboxylic acid
CID 43326061
4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107794960
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
CID 139814086
N-[4-(2-cyanoanilino)phenyl]-4-ethoxybenzenesulfonamide
CID 112989912
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
N-[4-(4-ethoxyanilino)phenyl]ethanesulfonamide
CID 112987701

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile (CID 139772534) is 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile is CCOc1ccc(Nc2ccc(C#N)c(C#N)c2)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile?
The InChIKey is FWRFEXZZTXFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-2-20-16-7-5-14(6-8-16)19-15-4-3-12(10-17)13(9-15)11-18/h3-9,19H,2H2,1H3.
What are the key properties of 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile?
4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139772534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).