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

C18H15BrN2O4 — CID 2943198

IUPAC2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(Br)c(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-11(13(19)7-16(15)24-2)17-10-4-3-9(22)5-14(10)25-18(21)12(17)8-20/h3-7,17,22H,21H2,1-2H3
InChIKeyAXQLXWJWJFPPJM-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.39
Rot. Bonds3

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

2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 2943198) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID2943198
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(Br)c(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-11(13(19)7-16(15)24-2)17-10-4-3-9(22)5-14(10)25-18(21)12(17)8-20/h3-7,17,22H,21H2,1-2H3
InChIKeyAXQLXWJWJFPPJM-UHFFFAOYSA-N
XLogP3.39
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 2943198) is 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is COc1cc(Br)c(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC.
What is the InChIKey of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is AXQLXWJWJFPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-23-15-6-11(13(19)7-16(15)24-2)17-10-4-3-9(22)5-14(10)25-18(21)12(17)8-20/h3-7,17,22H,21H2,1-2H3.
What are the key properties of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 403.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2943198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).