2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile

C16H16N2O2 — CID 10967502

IUPAC2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile
SMILESC[C@]1(CC#N)N=C2c3ccccc3CC[C@@]2(C)OC1=O
InChIInChI=1S/C16H16N2O2/c1-15(9-10-17)14(19)20-16(2)8-7-11-5-3-4-6-12(11)13(16)18-15/h3-6H,7-9H2,1-2H3/t15-,16-/m1/s1
InChIKeyQZBZQQVZCFMGCN-HZPDHXFCSA-N
MW268.32 g/mol
LogP2.41
Rot. Bonds1

About 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile

2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile (PubChem CID 10967502) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile
PubChem CID10967502
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile
SMILESC[C@]1(CC#N)N=C2c3ccccc3CC[C@@]2(C)OC1=O
InChIInChI=1S/C16H16N2O2/c1-15(9-10-17)14(19)20-16(2)8-7-11-5-3-4-6-12(11)13(16)18-15/h3-6H,7-9H2,1-2H3/t15-,16-/m1/s1
InChIKeyQZBZQQVZCFMGCN-HZPDHXFCSA-N
XLogP2.41
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile with MolForge

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Related Compounds

4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one
CID 11098584
(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101167779
(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101199102
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
2-(2-fluoro-3,4-dihydrochromen-2-yl)acetonitrile
CID 141163115
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione
CID 600886
3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
CID 22903646
(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451
(2R,3aR)-3a-methoxy-2-methyl-4,5-dihydro-3H-benzo[g]indol-2-ol
CID 139039107
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
CID 154210806

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile (CID 10967502) is 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile is C[C@]1(CC#N)N=C2c3ccccc3CC[C@@]2(C)OC1=O.
What is the InChIKey of 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile?
The InChIKey is QZBZQQVZCFMGCN-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-15(9-10-17)14(19)20-16(2)8-7-11-5-3-4-6-12(11)13(16)18-15/h3-6H,7-9H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile?
2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile is sourced from PubChem (CID 10967502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).