2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile

C19H17BrN2O4 — CID 22395350

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C19H17BrN2O4/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8,17H,22H2,1-3H3
InChIKeyXBXYCRPMQUFHCB-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.69
Rot. Bonds4

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile (PubChem CID 22395350) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
PubChem CID22395350
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C19H17BrN2O4/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8,17H,22H2,1-3H3
InChIKeyXBXYCRPMQUFHCB-UHFFFAOYSA-N
XLogP3.69
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 9923922
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 9803111
2-amino-4-(2,3-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 78738043
2-amino-4-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 91972340
2-amino-4-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 647131
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3260826
2-amino-7-hydroxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 3381736
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
2-Amino-4-(3-bromo-4,5-dimethoxy-phenyl)-7-chloro-3-cyano-4H-chromene
CID 9823536
2-Amino-3-cyano-4-(3-bromo-4,5-dimethoxyphenyl)-7,8,9,10-tetrahydro-4H-naphtho[1,2-b]pyran
CID 9824560
2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 10108957
2-amino-7-methoxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10109587

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile (CID 22395350) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The InChIKey is XBXYCRPMQUFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8,17H,22H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile has a molecular weight of 417.26 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 22395350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).