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

C18H18N2O4 — CID 2737667

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3
InChIKeyCSSXJVCMPZLGJK-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.52
Rot. Bonds3

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

2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2737667) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2737667
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3
InChIKeyCSSXJVCMPZLGJK-UHFFFAOYSA-N
XLogP2.52
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2737667) is 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CSSXJVCMPZLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 326.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2737667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).