2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile

C16H17N3O2 — CID 2890418

IUPAC2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc[nH]1
InChIInChI=1S/C16H17N3O2/c1-16(2)6-11(20)14-12(7-16)21-15(18)9(8-17)13(14)10-4-3-5-19-10/h3-5,13,19H,6-7,18H2,1-2H3
InChIKeyUESVKACFLFPBGT-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.47
Rot. Bonds1

About 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2890418) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2890418
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc[nH]1
InChIInChI=1S/C16H17N3O2/c1-16(2)6-11(20)14-12(7-16)21-15(18)9(8-17)13(14)10-4-3-5-19-10/h3-5,13,19H,6-7,18H2,1-2H3
InChIKeyUESVKACFLFPBGT-UHFFFAOYSA-N
XLogP2.47
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 612574
2-Amino-4-(1-methyl-1H-pyrrol-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3757409
2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3156327
2-amino-4-(1H-indol-3-yl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2839342
2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737732
2-amino-4-(1H-indol-3-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2831049
2-amino-7-methyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2838753
5-Acetyl-2-amino-6-methyl-4-(pyridin-2-yl)-4h-pyran-3-carbonitrile
CID 14900424
2-Amino-7,7-dimethyl-5-oxo-4-[1-(prop-2-en-1-yl)-1H-indol-3-yl]-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 137346271
2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 146165795
2-Amino-7,8-dihydro-4-(1h-indol-3-yl)-3-isocyano-7,7-dimethyl-4h-chromen-5(6h)-one
CID 163197017

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2890418) is 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc[nH]1.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is UESVKACFLFPBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2)6-11(20)14-12(7-16)21-15(18)9(8-17)13(14)10-4-3-5-19-10/h3-5,13,19H,6-7,18H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).