(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C17H10Cl2N2O3 — CID 2194496

IUPAC(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(Cl)cc1Cl)OCO3
InChIInChI=1S/C17H10Cl2N2O3/c18-8-1-2-9(12(19)3-8)16-10-4-14-15(23-7-22-14)5-13(10)24-17(21)11(16)6-20/h1-5,16H,7,21H2/t16-/m0/s1
InChIKeyJJEIQCOBPZSPRS-INIZCTEOSA-N
MW361.18 g/mol
LogP3.94
Rot. Bonds1

About (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 2194496) has the molecular formula C17H10Cl2N2O3 and a molecular weight of 361.18 g/mol. Its IUPAC name is (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID2194496
Molecular FormulaC17H10Cl2N2O3
Molecular Weight361.18 g/mol
Exact Mass360.01
IUPAC Name(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(Cl)cc1Cl)OCO3
InChIInChI=1S/C17H10Cl2N2O3/c18-8-1-2-9(12(19)3-8)16-10-4-14-15(23-7-22-14)5-13(10)24-17(21)11(16)6-20/h1-5,16H,7,21H2/t16-/m0/s1
InChIKeyJJEIQCOBPZSPRS-INIZCTEOSA-N
XLogP3.94
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8S)-6-amino-8-(2,6-difluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 97037143
(4R)-2-amino-4-(2,4-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 7304497
6-amino-8-naphthalen-1-yl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153308
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
(8R)-6-amino-8-(4-propan-2-ylphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752469
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126125464
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
(8R)-6-amino-8-(2,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014603
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100473

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 2194496) is (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(Cl)cc1Cl)OCO3.
What is the InChIKey of (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is JJEIQCOBPZSPRS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3/c18-8-1-2-9(12(19)3-8)16-10-4-14-15(23-7-22-14)5-13(10)24-17(21)11(16)6-20/h1-5,16H,7,21H2/t16-/m0/s1.
What are the key properties of (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 361.18 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 2194496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).