2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C19H20N2O3 — CID 2828657

IUPAC2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C19H20N2O3/c1-19(2)8-14(22)17-15(9-19)24-18(21)13(10-20)16(17)11-5-4-6-12(7-11)23-3/h4-7,16H,8-9,21H2,1-3H3
InChIKeyCBMJBNCXWAAMBS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.15
Rot. Bonds2

About 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2828657) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2828657
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C19H20N2O3/c1-19(2)8-14(22)17-15(9-19)24-18(21)13(10-20)16(17)11-5-4-6-12(7-11)23-3/h4-7,16H,8-9,21H2,1-3H3
InChIKeyCBMJBNCXWAAMBS-UHFFFAOYSA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2828657) is 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is CBMJBNCXWAAMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2)8-14(22)17-15(9-19)24-18(21)13(10-20)16(17)11-5-4-6-12(7-11)23-3/h4-7,16H,8-9,21H2,1-3H3.
What are the key properties of 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2828657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).