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

C17H11ClN2O3 — CID 752464

IUPAC(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(Cl)cc1)OCO3
InChIInChI=1S/C17H11ClN2O3/c18-10-3-1-9(2-4-10)16-11-5-14-15(22-8-21-14)6-13(11)23-17(20)12(16)7-19/h1-6,16H,8,20H2/t16-/m0/s1
InChIKeyWZAKWURQSDFUQS-INIZCTEOSA-N
MW326.74 g/mol
LogP3.29
Rot. Bonds1

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

(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 752464) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID752464
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(Cl)cc1)OCO3
InChIInChI=1S/C17H11ClN2O3/c18-10-3-1-9(2-4-10)16-11-5-14-15(22-8-21-14)6-13(11)23-17(20)12(16)7-19/h1-6,16H,8,20H2/t16-/m0/s1
InChIKeyWZAKWURQSDFUQS-INIZCTEOSA-N
XLogP3.29
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2194496
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
(8S)-6-amino-8-(2,6-difluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 97037143
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3577502
6-amino-8-[4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3282898
(8R)-6-amino-8-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100419
(8S)-6-amino-8-[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005589

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 752464) is (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(Cl)cc1)OCO3.
What is the InChIKey of (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is WZAKWURQSDFUQS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-10-3-1-9(2-4-10)16-11-5-14-15(22-8-21-14)6-13(11)23-17(20)12(16)7-19/h1-6,16H,8,20H2/t16-/m0/s1.
What are the key properties of (8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 326.74 g/mol, XLogP of 3.29, 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-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 752464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).