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

C12H14N2O2 — CID 742385

IUPAC2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile
SMILESCC1(C)C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C12H14N2O2/c1-12(2)7(6-13)11(14)16-9-5-3-4-8(15)10(9)12/h3-5,14H2,1-2H3
InChIKeyUASBCRVITCMQME-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.74
Rot. Bonds

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

2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile (PubChem CID 742385) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile
PubChem CID742385
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile
SMILESCC1(C)C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C12H14N2O2/c1-12(2)7(6-13)11(14)16-9-5-3-4-8(15)10(9)12/h3-5,14H2,1-2H3
InChIKeyUASBCRVITCMQME-UHFFFAOYSA-N
XLogP1.74
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile (CID 742385) is 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile is CC1(C)C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile?
The InChIKey is UASBCRVITCMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2)7(6-13)11(14)16-9-5-3-4-8(15)10(9)12/h3-5,14H2,1-2H3.
What are the key properties of 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile?
2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dimethyl-5-oxo-7,8-dihydro-6H-chromene-3-carbonitrile is sourced from PubChem (CID 742385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).