(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile

C15H18N2O3 — CID 95987277

IUPAC(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile
SMILESCC(=O)[C@@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2O3/c1-8(18)15(4)9(7-16)13(17)20-11-6-14(2,3)5-10(19)12(11)15/h5-6,17H2,1-4H3/t15-/m0/s1
InChIKeyMJZBCQPYRZRJQM-HNNXBMFYSA-N
MW274.32 g/mol
LogP1.95
Rot. Bonds1

About (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile

(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile (PubChem CID 95987277) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile
PubChem CID95987277
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile
SMILESCC(=O)[C@@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2O3/c1-8(18)15(4)9(7-16)13(17)20-11-6-14(2,3)5-10(19)12(11)15/h5-6,17H2,1-4H3/t15-/m0/s1
InChIKeyMJZBCQPYRZRJQM-HNNXBMFYSA-N
XLogP1.95
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate
CID 102098582
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 71553109
2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidine]-3-carbonitrile
CID 655559
2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidin-1-ium]-3-carbonitrile
CID 7205661
(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 1099087
2'-amino-5-(4-methoxyphenyl)-4,7',7'-trimethyl-2,5'-dioxospiro[1H-pyrrole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 137346306
2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 2968782
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
2-amino-7,7-dimethyl-1'-(morpholin-4-ylmethyl)-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 660924
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
2-amino-6,6-dimethyl-8-oxospiro[5,7-dihydrochromene-4,1'-cyclopentane]-3-carbonitrile
CID 171987559

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile?
The IUPAC name of (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile (CID 95987277) is (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile is CC(=O)[C@@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile?
The InChIKey is MJZBCQPYRZRJQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-8(18)15(4)9(7-16)13(17)20-11-6-14(2,3)5-10(19)12(11)15/h5-6,17H2,1-4H3/t15-/m0/s1.
What are the key properties of (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile?
(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile has a molecular weight of 274.32 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 95987277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).