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

C19H20N2O2 — CID 2848984

IUPAC2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1
InChIInChI=1S/C19H20N2O2/c1-19(2)9-15(22)17-13(8-12-6-4-3-5-7-12)14(11-20)18(21)23-16(17)10-19/h3-7,13H,8-10,21H2,1-2H3
InChIKeySCSHQLZKMACATD-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.21
Rot. Bonds2

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

2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2848984) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2848984
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1
InChIInChI=1S/C19H20N2O2/c1-19(2)9-15(22)17-13(8-12-6-4-3-5-7-12)14(11-20)18(21)23-16(17)10-19/h3-7,13H,8-10,21H2,1-2H3
InChIKeySCSHQLZKMACATD-UHFFFAOYSA-N
XLogP3.21
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2848984) is 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1.
What is the InChIKey of 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is SCSHQLZKMACATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2)9-15(22)17-13(8-12-6-4-3-5-7-12)14(11-20)18(21)23-16(17)10-19/h3-7,13H,8-10,21H2,1-2H3.
What are the key properties of 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2848984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).