2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

C18H16N2O3 — CID 93212054

IUPAC2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCC1(C)Oc2cc(O)ccc2N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C18H16N2O3/c1-18(2)17(22)20(11-13-6-4-3-5-12(13)10-19)15-8-7-14(21)9-16(15)23-18/h3-9,21H,11H2,1-2H3
InChIKeyMGOKPSNOTXOSGN-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.97
Rot. Bonds2

About 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (PubChem CID 93212054) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
PubChem CID93212054
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCC1(C)Oc2cc(O)ccc2N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C18H16N2O3/c1-18(2)17(22)20(11-13-6-4-3-5-12(13)10-19)15-8-7-14(21)9-16(15)23-18/h3-9,21H,11H2,1-2H3
InChIKeyMGOKPSNOTXOSGN-UHFFFAOYSA-N
XLogP2.97
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 95947957
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
4-[2-(dimethylamino)ethyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063735
2-[[(3R)-3-hydroxy-3-(4-methylphenyl)-2-oxoindol-1-yl]methyl]benzonitrile
CID 95095278
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
2-[(3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 82156967
2-[[(4R)-4-methyl-2,5-dioxo-4-propylimidazolidin-1-yl]methyl]benzonitrile
CID 94132515
2-[[4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 17395489
2-[[(4R)-4-(methoxymethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94819428
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7531629
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (CID 93212054) is 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is CC1(C)Oc2cc(O)ccc2N(Cc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The InChIKey is MGOKPSNOTXOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-18(2)17(22)20(11-13-6-4-3-5-12(13)10-19)15-8-7-14(21)9-16(15)23-18/h3-9,21H,11H2,1-2H3.
What are the key properties of 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 93212054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).