2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile

C18H16Cl2N2O2 — CID 45146886

IUPAC2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CCC2=C(C1=O)C(c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C18H16Cl2N2O2/c1-18(2)7-6-12-15(16(18)23)13(9(8-21)17(22)24-12)14-10(19)4-3-5-11(14)20/h3-5,13H,6-7,22H2,1-2H3
InChIKeyWABPSYYNCNVUKI-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.44
Rot. Bonds1

About 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 45146886) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID45146886
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CCC2=C(C1=O)C(c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C18H16Cl2N2O2/c1-18(2)7-6-12-15(16(18)23)13(9(8-21)17(22)24-12)14-10(19)4-3-5-11(14)20/h3-5,13H,6-7,22H2,1-2H3
InChIKeyWABPSYYNCNVUKI-UHFFFAOYSA-N
XLogP4.44
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
7-amino-5-(2,6-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4625785
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 127044486
(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 903650
(4S)-2-amino-4-(2,6-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 1036480
2-amino-4-(2,6-dichlorophenyl)-5,7-dihydroxy-4H-chromene-3-carbonitrile
CID 3786740

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile (CID 45146886) is 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CCC2=C(C1=O)C(c1c(Cl)cccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is WABPSYYNCNVUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c1-18(2)7-6-12-15(16(18)23)13(9(8-21)17(22)24-12)14-10(19)4-3-5-11(14)20/h3-5,13H,6-7,22H2,1-2H3.
What are the key properties of 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 363.24 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-dichlorophenyl)-6,6-dimethyl-5-oxo-7,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 45146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).