4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile

C18H15BrN2O4 — CID 91386383

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(O)ccc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,12,16,21-22H,1-2H3/b21-18-
InChIKeyFKLJXPUJXSWJFY-UZYVYHOESA-N
MW403.23 g/mol
LogP3.81
Rot. Bonds3

About 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91386383) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID91386383
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(O)ccc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,12,16,21-22H,1-2H3/b21-18-
InChIKeyFKLJXPUJXSWJFY-UZYVYHOESA-N
XLogP3.81
TPSA95.56 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 ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 91386383) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(O)ccc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is FKLJXPUJXSWJFY-UZYVYHOESA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,12,16,21-22H,1-2H3/b21-18-.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 403.23 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91386383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).