2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H13Br3N2O3 — CID 42649122

IUPAC2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(-c2c(Br)cc(Br)cc2Br)o1
InChIInChI=1S/C20H13Br3N2O3/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(27-16)17-10(8-24)20(25)28-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2
InChIKeyYCVVZPGDDDCIAE-UHFFFAOYSA-N
MW569.05 g/mol
LogP6.05
Rot. Bonds2

About 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 42649122) has the molecular formula C20H13Br3N2O3 and a molecular weight of 569.05 g/mol. Its IUPAC name is 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID42649122
Molecular FormulaC20H13Br3N2O3
Molecular Weight569.05 g/mol
Exact Mass565.85
IUPAC Name2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(-c2c(Br)cc(Br)cc2Br)o1
InChIInChI=1S/C20H13Br3N2O3/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(27-16)17-10(8-24)20(25)28-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2
InChIKeyYCVVZPGDDDCIAE-UHFFFAOYSA-N
XLogP6.05
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273807
(4R,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 99685337
(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 99685339
(4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 980603
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273733
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1050519
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 42649122) is 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(-c2c(Br)cc(Br)cc2Br)o1.
What is the InChIKey of 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is YCVVZPGDDDCIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br3N2O3/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(27-16)17-10(8-24)20(25)28-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2.
What are the key properties of 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 569.05 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 42649122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).