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

C17H19N3O2 — CID 3156327

IUPAC2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H19N3O2/c1-17(2)7-12(21)15-13(8-17)22-16(19)10(9-18)14(15)11-5-4-6-20(11)3/h4-6,14H,7-8,19H2,1-3H3
InChIKeySKQGDIRHJLTTRC-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.48
Rot. Bonds1

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

2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3156327) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3156327
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H19N3O2/c1-17(2)7-12(21)15-13(8-17)22-16(19)10(9-18)14(15)11-5-4-6-20(11)3/h4-6,14H,7-8,19H2,1-3H3
InChIKeySKQGDIRHJLTTRC-UHFFFAOYSA-N
XLogP2.48
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 604910
2-Amino-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839577
2-amino-7,7-dimethyl-5-oxo-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2890418
2-amino-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 604935
2-amino-4-[1-(3-fluorobenzyl)-1H-indol-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3158938
2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3558397
3,3,6,6-Tetramethyl-9-(2-pyridyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137774
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-7-methyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2838753
2-amino-4-[1-(2-fluorobenzyl)-1H-indol-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3158940

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3156327) is 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is SKQGDIRHJLTTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(2)7-12(21)15-13(8-17)22-16(19)10(9-18)14(15)11-5-4-6-20(11)3/h4-6,14H,7-8,19H2,1-3H3.
What are the key properties of 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3156327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).