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

C13H16N2O2 — CID 2841038

IUPAC2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16N2O2/c1-7-8(6-14)12(15)17-10-5-13(2,3)4-9(16)11(7)10/h7H,4-5,15H2,1-3H3
InChIKeyJDTMDJFBCTYRPL-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.99
Rot. Bonds

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

2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2841038) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2841038
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16N2O2/c1-7-8(6-14)12(15)17-10-5-13(2,3)4-9(16)11(7)10/h7H,4-5,15H2,1-3H3
InChIKeyJDTMDJFBCTYRPL-UHFFFAOYSA-N
XLogP1.99
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
2-amino-4-cyclohexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2849286
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1040628
2-amino-4-(1-hydroxypenta-1,3-dienyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3126353
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124876744
2-amino-4-cyclohex-3-en-1-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 612456
[5-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]furan-2-yl] thiocyanate
CID 1401227
(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1285983

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2841038) is 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is JDTMDJFBCTYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-7-8(6-14)12(15)17-10-5-13(2,3)4-9(16)11(7)10/h7H,4-5,15H2,1-3H3.
What are the key properties of 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2841038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).