2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile

C18H16BrN3O4 — CID 10295480

IUPAC2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(N)c3O)cc(Br)c1OC
InChIInChI=1S/C18H16BrN3O4/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(23)16(9)26-18(22)10(14)7-20/h3-6,14,23H,21-22H2,1-2H3
InChIKeyNIEBCBDDCGAMOL-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.97
Rot. Bonds3

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

2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 10295480) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile
PubChem CID10295480
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(N)c3O)cc(Br)c1OC
InChIInChI=1S/C18H16BrN3O4/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(23)16(9)26-18(22)10(14)7-20/h3-6,14,23H,21-22H2,1-2H3
InChIKeyNIEBCBDDCGAMOL-UHFFFAOYSA-N
XLogP2.97
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile (CID 10295480) is 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc(N)c3O)cc(Br)c1OC.
What is the InChIKey of 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is NIEBCBDDCGAMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(23)16(9)26-18(22)10(14)7-20/h3-6,14,23H,21-22H2,1-2H3.
What are the key properties of 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile?
2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 418.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10295480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).