2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile

C20H12ClN3O4 — CID 3688830

IUPAC2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2C1c1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C20H12ClN3O4/c21-19-12(3-9-4-16-17(27-8-26-16)6-14(9)24-19)18-11-2-1-10(25)5-15(11)28-20(23)13(18)7-22/h1-6,18,25H,8,23H2
InChIKeyCFQQOQZGTMJJFK-UHFFFAOYSA-N
MW393.79 g/mol
LogP3.54
Rot. Bonds1

About 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 3688830) has the molecular formula C20H12ClN3O4 and a molecular weight of 393.79 g/mol. Its IUPAC name is 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID3688830
Molecular FormulaC20H12ClN3O4
Molecular Weight393.79 g/mol
Exact Mass393.05
IUPAC Name2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2C1c1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C20H12ClN3O4/c21-19-12(3-9-4-16-17(27-8-26-16)6-14(9)24-19)18-11-2-1-10(25)5-15(11)28-20(23)13(18)7-22/h1-6,18,25H,8,23H2
InChIKeyCFQQOQZGTMJJFK-UHFFFAOYSA-N
XLogP3.54
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 23800613
(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 8613702
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2194496
ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1174919
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 8613693
2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile
CID 3168011
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
2-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 3688830) is 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2C1c1cc2cc3c(cc2nc1Cl)OCO3.
What is the InChIKey of 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is CFQQOQZGTMJJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O4/c21-19-12(3-9-4-16-17(27-8-26-16)6-14(9)24-19)18-11-2-1-10(25)5-15(11)28-20(23)13(18)7-22/h1-6,18,25H,8,23H2.
What are the key properties of 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 393.79 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3688830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).