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

C16H14N2O3 — CID 2831038

IUPAC2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(O)cc1
InChIInChI=1S/C16H14N2O3/c17-8-11-14(9-4-6-10(19)7-5-9)15-12(20)2-1-3-13(15)21-16(11)18/h4-7,14,19H,1-3,18H2
InChIKeyYHLGHERMPLXOQN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.21
Rot. Bonds1

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

2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2831038) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2831038
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(O)cc1
InChIInChI=1S/C16H14N2O3/c17-8-11-14(9-4-6-10(19)7-5-9)15-12(20)2-1-3-13(15)21-16(11)18/h4-7,14,19H,1-3,18H2
InChIKeyYHLGHERMPLXOQN-UHFFFAOYSA-N
XLogP2.21
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2831038) is 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(O)cc1.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is YHLGHERMPLXOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-8-11-14(9-4-6-10(19)7-5-9)15-12(20)2-1-3-13(15)21-16(11)18/h4-7,14,19H,1-3,18H2.
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2831038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).