2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H18N2O2 — CID 660022

IUPAC2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1
InChIInChI=1S/C18H18N2O2/c19-11-14-13(10-9-12-5-2-1-3-6-12)17-15(21)7-4-8-16(17)22-18(14)20/h1-3,5-6,13H,4,7-10,20H2
InChIKeyHJLQDQMWVYCMCF-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.97
Rot. Bonds3

About 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 660022) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID660022
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1
InChIInChI=1S/C18H18N2O2/c19-11-14-13(10-9-12-5-2-1-3-6-12)17-15(21)7-4-8-16(17)22-18(14)20/h1-3,5-6,13H,4,7-10,20H2
InChIKeyHJLQDQMWVYCMCF-UHFFFAOYSA-N
XLogP2.97
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(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-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 919041
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133929
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1086437

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 660022) is 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1.
What is the InChIKey of 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is HJLQDQMWVYCMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-11-14-13(10-9-12-5-2-1-3-6-12)17-15(21)7-4-8-16(17)22-18(14)20/h1-3,5-6,13H,4,7-10,20H2.
What are the key properties of 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 660022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).