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

C21H24N2O2 — CID 2839513

IUPAC2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H24N2O2/c1-12(2)13-5-7-14(8-6-13)18-15(11-22)20(23)25-17-10-21(3,4)9-16(24)19(17)18/h5-8,12,18H,9-10,23H2,1-4H3
InChIKeyAUFNUUDINXWMJU-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.26
Rot. Bonds2

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

2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2839513) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2839513
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H24N2O2/c1-12(2)13-5-7-14(8-6-13)18-15(11-22)20(23)25-17-10-21(3,4)9-16(24)19(17)18/h5-8,12,18H,9-10,23H2,1-4H3
InChIKeyAUFNUUDINXWMJU-UHFFFAOYSA-N
XLogP4.26
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1087984
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
(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
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2839513) is 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile is CC(C)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is AUFNUUDINXWMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-12(2)13-5-7-14(8-6-13)18-15(11-22)20(23)25-17-10-21(3,4)9-16(24)19(17)18/h5-8,12,18H,9-10,23H2,1-4H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).