2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile

C16H11N3O2 — CID 127044486

IUPAC2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CC2)C1c1cccc(C#N)c1
InChIInChI=1S/C16H11N3O2/c17-7-9-2-1-3-10(6-9)14-11(8-18)16(19)21-13-5-4-12(20)15(13)14/h1-3,6,14H,4-5,19H2
InChIKeyPFRHCQLECUSNFF-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.98
Rot. Bonds1

About 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile

2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile (PubChem CID 127044486) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
PubChem CID127044486
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CC2)C1c1cccc(C#N)c1
InChIInChI=1S/C16H11N3O2/c17-7-9-2-1-3-10(6-9)14-11(8-18)16(19)21-13-5-4-12(20)15(13)14/h1-3,6,14H,4-5,19H2
InChIKeyPFRHCQLECUSNFF-UHFFFAOYSA-N
XLogP1.98
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 71681464
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839204
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
2-amino-7-(3-chlorophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3402425

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile (CID 127044486) is 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CC2)C1c1cccc(C#N)c1.
What is the InChIKey of 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The InChIKey is PFRHCQLECUSNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-7-9-2-1-3-10(6-9)14-11(8-18)16(19)21-13-5-4-12(20)15(13)14/h1-3,6,14H,4-5,19H2.
What are the key properties of 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile is sourced from PubChem (CID 127044486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).