7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile

C18H16BrN3O4 — CID 90921873

IUPAC7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc(N)c2O)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
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/h3-6,10,14,22-23H,21H2,1-2H3/b22-18-
InChIKeyQBCHIXVMAAOTHC-PYCFMQQDSA-N
MW418.25 g/mol
LogP3.40
Rot. Bonds3

About 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile

7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90921873) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90921873
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc(N)c2O)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
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/h3-6,10,14,22-23H,21H2,1-2H3/b22-18-
InChIKeyQBCHIXVMAAOTHC-PYCFMQQDSA-N
XLogP3.40
TPSA121.58 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 ≤ 53.40
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90921873) is 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2c(ccc(N)c2O)C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is QBCHIXVMAAOTHC-PYCFMQQDSA-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/h3-6,10,14,22-23H,21H2,1-2H3/b22-18-.
What are the key properties of 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 418.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90921873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).