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

C16H22N2O2 — CID 2881730

IUPAC2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCC(C)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H22N2O2/c1-5-9(2)13-10(8-17)15(18)20-12-7-16(3,4)6-11(19)14(12)13/h9,13H,5-7,18H2,1-4H3
InChIKeyKCBXGLSZWOIDMH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.02
Rot. Bonds2

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

2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2881730) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2881730
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCC(C)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H22N2O2/c1-5-9(2)13-10(8-17)15(18)20-12-7-16(3,4)6-11(19)14(12)13/h9,13H,5-7,18H2,1-4H3
InChIKeyKCBXGLSZWOIDMH-UHFFFAOYSA-N
XLogP3.02
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2881730) is 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCC(C)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is KCBXGLSZWOIDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-9(2)13-10(8-17)15(18)20-12-7-16(3,4)6-11(19)14(12)13/h9,13H,5-7,18H2,1-4H3.
What are the key properties of 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 274.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butan-2-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2881730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).