6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile

C38H32Br2N4O11 — CID 158016187

IUPAC6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OC.COc1cc(C=O)cc(Br)c1OC.N#CCC#N.Oc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15BrN2O5.C9H9BrO3.C7H6O3.C3H2N2/c1-23-16-4-9(3-12(20)18(16)24-2)17-10-5-14-15(26-8-25-14)6-13(10)27-19(22)11(17)7-21;1-12-8-4-6(5-11)3-7(10)9(8)13-2;8-5-1-2-6-7(3-5)10-4-9-6;4-2-1-3-5/h3-6,17H,8,22H2,1-2H3;3-5H,1-2H3;1-3,8H,4H2;1H2
InChIKeyFFMMGTTWMDYBHC-UHFFFAOYSA-N
MW880.50 g/mol
LogP7.24
Rot. Bonds6

About 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile

6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile (PubChem CID 158016187) has the molecular formula C38H32Br2N4O11 and a molecular weight of 880.50 g/mol. Its IUPAC name is 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile.

Molecular Properties

Compound Name6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile
PubChem CID158016187
Molecular FormulaC38H32Br2N4O11
Molecular Weight880.50 g/mol
Exact Mass878.04
IUPAC Name6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OC.COc1cc(C=O)cc(Br)c1OC.N#CCC#N.Oc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15BrN2O5.C9H9BrO3.C7H6O3.C3H2N2/c1-23-16-4-9(3-12(20)18(16)24-2)17-10-5-14-15(26-8-25-14)6-13(10)27-19(22)11(17)7-21;1-12-8-4-6(5-11)3-7(10)9(8)13-2;8-5-1-2-6-7(3-5)10-4-9-6;4-2-1-3-5/h3-6,17H,8,22H2,1-2H3;3-5H,1-2H3;1-3,8H,4H2;1H2
InChIKeyFFMMGTTWMDYBHC-UHFFFAOYSA-N
XLogP7.24
TPSA217.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.50
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile with MolForge

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Related Compounds

6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde
CID 159730708
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(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
2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile
CID 157145756
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
(8R)-6-amino-8-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005902
(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-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126104064
(8S)-6-amino-8-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108471
(8S)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102971

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile?
The IUPAC name of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile (CID 158016187) is 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile.
What is the SMILES notation for 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile?
The canonical SMILES for 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile is COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OC.COc1cc(C=O)cc(Br)c1OC.N#CCC#N.Oc1ccc2c(c1)OCO2.
What is the InChIKey of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile?
The InChIKey is FFMMGTTWMDYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5.C9H9BrO3.C7H6O3.C3H2N2/c1-23-16-4-9(3-12(20)18(16)24-2)17-10-5-14-15(26-8-25-14)6-13(10)27-19(22)11(17)7-21;1-12-8-4-6(5-11)3-7(10)9(8)13-2;8-5-1-2-6-7(3-5)10-4-9-6;4-2-1-3-5/h3-6,17H,8,22H2,1-2H3;3-5H,1-2H3;1-3,8H,4H2;1H2.
What are the key properties of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile?
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile has a molecular weight of 880.50 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile is sourced from PubChem (CID 158016187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).