2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C18H16BrN3O4 — CID 10202130

IUPAC2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(O)c3N)cc(Br)c1OC
InChIInChI=1S/C18H16BrN3O4/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(23)15(21)16(9)26-18(22)10(14)7-20/h3-6,14,23H,21-22H2,1-2H3
InChIKeyPNOAZDNKHFOCHM-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.97
Rot. Bonds3

About 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 10202130) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID10202130
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(O)c3N)cc(Br)c1OC
InChIInChI=1S/C18H16BrN3O4/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(23)15(21)16(9)26-18(22)10(14)7-20/h3-6,14,23H,21-22H2,1-2H3
InChIKeyPNOAZDNKHFOCHM-UHFFFAOYSA-N
XLogP2.97
TPSA123.75 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 ≤ 52.97
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'}

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Related Compounds

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dihydroxy-4H-chromene-3-carbonitrile
CID 10223802
2-amino-4-[3-bromo-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 4146481
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4302678
2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-8-hydroxy-4H-chromene-3-carbonitrile
CID 10295480
8-Amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91490473
(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 132246776
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1286132
(4R)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1286133
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-1-benzopyran-3-carbonitrile
CID 1318993
(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1318994
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 10202130) is 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc(O)c3N)cc(Br)c1OC.
What is the InChIKey of 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is PNOAZDNKHFOCHM-UHFFFAOYSA-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(23)15(21)16(9)26-18(22)10(14)7-20/h3-6,14,23H,21-22H2,1-2H3.
What are the key properties of 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 418.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10202130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).