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

C19H15BrN2O5 — CID 3260826

IUPAC6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OC
InChIInChI=1S/C19H15BrN2O5/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/h3-6,17H,8,22H2,1-2H3
InChIKeyNJNZVKZFRYVFSS-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.41
Rot. Bonds3

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

6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 3260826) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID3260826
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OC
InChIInChI=1S/C19H15BrN2O5/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/h3-6,17H,8,22H2,1-2H3
InChIKeyNJNZVKZFRYVFSS-UHFFFAOYSA-N
XLogP3.41
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 56951977
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 9947300
2-amino-5,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 22395315
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 22395321
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
2-amino-7-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 2837578
6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153314
6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3619667
2-amino-7-methoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 44403041
2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile
CID 102565317

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?
The IUPAC name of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 3260826) is 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OC.
What is the InChIKey of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is NJNZVKZFRYVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/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/h3-6,17H,8,22H2,1-2H3.
What are the key properties of 6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 431.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 3260826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).