2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile

C18H15BrN2O5 — CID 10223802

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(O)c3O)cc(Br)c1OC
InChIInChI=1S/C18H15BrN2O5/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(22)15(23)16(9)26-18(21)10(14)7-20/h3-6,14,22-23H,21H2,1-2H3
InChIKeyNXJDWSFSAVXKMI-UHFFFAOYSA-N
MW419.23 g/mol
LogP3.10
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile (PubChem CID 10223802) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile
PubChem CID10223802
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(O)c3O)cc(Br)c1OC
InChIInChI=1S/C18H15BrN2O5/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(22)15(23)16(9)26-18(21)10(14)7-20/h3-6,14,22-23H,21H2,1-2H3
InChIKeyNXJDWSFSAVXKMI-UHFFFAOYSA-N
XLogP3.10
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 10108957
2-Amino-7-bromo-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-chromene
CID 10183404
2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 10202130
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
CID 22395342
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
2-Amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2831075
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-4-hydroxy-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 145988743

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile (CID 10223802) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc(O)c3O)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile?
The InChIKey is NXJDWSFSAVXKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(22)15(23)16(9)26-18(21)10(14)7-20/h3-6,14,22-23H,21H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile has a molecular weight of 419.23 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10223802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).