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

C18H15BrN2O5 — CID 90881495

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc(O)c2O)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C18H15BrN2O5/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(22)15(23)16(9)26-18(21)10(14)7-20/h3-6,10,14,21-23H,1-2H3/b21-18-
InChIKeyFQRQWPGLPYFEJN-UZYVYHOESA-N
MW419.23 g/mol
LogP3.52
Rot. Bonds3

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

4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90881495) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90881495
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc(O)c2O)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C18H15BrN2O5/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(22)15(23)16(9)26-18(21)10(14)7-20/h3-6,10,14,21-23H,1-2H3/b21-18-
InChIKeyFQRQWPGLPYFEJN-UZYVYHOESA-N
XLogP3.52
TPSA115.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
7-amino-9-(3-bromo-4,5-dimethoxyphenyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxine-8-carbonitrile
CID 145989022
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile
CID 10223802
2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943198
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3393593
8-(3-Bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 123261107
8-(3-Bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 123494027
4-(5-Bromo-2-methoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 123179863
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126132981
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126132983

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90881495) is 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2c(ccc(O)c2O)C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is FQRQWPGLPYFEJN-UZYVYHOESA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(22)15(23)16(9)26-18(21)10(14)7-20/h3-6,10,14,21-23H,1-2H3/b21-18-.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 419.23 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).