2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile

C13H7Cl2N3O — CID 135121463

IUPAC2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=COC(N)=C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl2N3O/c14-8-1-2-9(11(15)3-8)12-7(4-16)6-19-13(18)10(12)5-17/h1-3,6,12H,18H2
InChIKeyPLBIPRGDIUJAOQ-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.21
Rot. Bonds1

About 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile

2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile (PubChem CID 135121463) has the molecular formula C13H7Cl2N3O and a molecular weight of 292.13 g/mol. Its IUPAC name is 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
PubChem CID135121463
Molecular FormulaC13H7Cl2N3O
Molecular Weight292.13 g/mol
Exact Mass291.00
IUPAC Name2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=COC(N)=C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl2N3O/c14-8-1-2-9(11(15)3-8)12-7(4-16)6-19-13(18)10(12)5-17/h1-3,6,12H,18H2
InChIKeyPLBIPRGDIUJAOQ-UHFFFAOYSA-N
XLogP3.21
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile
CID 135121444
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2194496
(4R)-2-amino-4-(2,4-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 7304497
2-amino-4-(2,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3734252
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile (CID 135121463) is 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile is N#CC1=COC(N)=C(C#N)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile?
The InChIKey is PLBIPRGDIUJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O/c14-8-1-2-9(11(15)3-8)12-7(4-16)6-19-13(18)10(12)5-17/h1-3,6,12H,18H2.
What are the key properties of 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile?
2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile has a molecular weight of 292.13 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 135121463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).