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

C17H13BrN2O3 — CID 123179863

IUPAC4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(O)ccc2C(c2cc(Br)ccc2OC)C1C#N
InChIInChI=1S/C17H13BrN2O3/c1-22-14-5-2-9(18)6-12(14)16-11-4-3-10(21)7-15(11)23-17(20)13(16)8-19/h2-7,13,16,20-21H,1H3/b20-17-
InChIKeyUKJPMAVJFJPOEX-JZJYNLBNSA-N
MW373.21 g/mol
LogP3.80
Rot. Bonds2

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

4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 123179863) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID123179863
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(O)ccc2C(c2cc(Br)ccc2OC)C1C#N
InChIInChI=1S/C17H13BrN2O3/c1-22-14-5-2-9(18)6-12(14)16-11-4-3-10(21)7-15(11)23-17(20)13(16)8-19/h2-7,13,16,20-21H,1H3/b20-17-
InChIKeyUKJPMAVJFJPOEX-JZJYNLBNSA-N
XLogP3.80
TPSA86.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 123179863) is 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(O)ccc2C(c2cc(Br)ccc2OC)C1C#N.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is UKJPMAVJFJPOEX-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-22-14-5-2-9(18)6-12(14)16-11-4-3-10(21)7-15(11)23-17(20)13(16)8-19/h2-7,13,16,20-21H,1H3/b20-17-.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 373.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 123179863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).