4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile

C21H16BrN3O3 — CID 91133130

IUPAC4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2ccc(OC)c(Br)c2)C1C#N
InChIInChI=1S/C21H16BrN3O3/c1-25-15-6-4-3-5-12(15)19-18(21(25)26)17(13(10-23)20(24)28-19)11-7-8-16(27-2)14(22)9-11/h3-9,13,17,24H,1-2H3/b24-20-
InChIKeyPAGKQIRBOIIXIX-GFMRDNFCSA-N
MW438.28 g/mol
LogP3.95
Rot. Bonds2

About 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile

4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 91133130) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID91133130
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2ccc(OC)c(Br)c2)C1C#N
InChIInChI=1S/C21H16BrN3O3/c1-25-15-6-4-3-5-12(15)19-18(21(25)26)17(13(10-23)20(24)28-19)11-7-8-16(27-2)14(22)9-11/h3-9,13,17,24H,1-2H3/b24-20-
InChIKeyPAGKQIRBOIIXIX-GFMRDNFCSA-N
XLogP3.95
TPSA88.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
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-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile (CID 91133130) is 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile is [H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2ccc(OC)c(Br)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is PAGKQIRBOIIXIX-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-25-15-6-4-3-5-12(15)19-18(21(25)26)17(13(10-23)20(24)28-19)11-7-8-16(27-2)14(22)9-11/h3-9,13,17,24H,1-2H3/b24-20-.
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 438.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 91133130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).