2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

C18H17N3O2 — CID 95947957

IUPAC2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCC1(C)Oc2cccc(N)c2N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C18H17N3O2/c1-18(2)17(22)21(11-13-7-4-3-6-12(13)10-19)16-14(20)8-5-9-15(16)23-18/h3-9H,11,20H2,1-2H3
InChIKeyVTBSWGTVXZSEPE-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.84
Rot. Bonds2

About 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (PubChem CID 95947957) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
PubChem CID95947957
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCC1(C)Oc2cccc(N)c2N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C18H17N3O2/c1-18(2)17(22)21(11-13-7-4-3-6-12(13)10-19)16-14(20)8-5-9-15(16)23-18/h3-9H,11,20H2,1-2H3
InChIKeyVTBSWGTVXZSEPE-UHFFFAOYSA-N
XLogP2.84
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 82346063
2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 93212054
5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one
CID 82346136
5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82346158
2-[[(4R)-4-methyl-2,5-dioxo-4-propylimidazolidin-1-yl]methyl]benzonitrile
CID 94132515
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
2-[[4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 17395489
5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162622
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-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (CID 95947957) is 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is CC1(C)Oc2cccc(N)c2N(Cc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The InChIKey is VTBSWGTVXZSEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-18(2)17(22)21(11-13-7-4-3-6-12(13)10-19)16-14(20)8-5-9-15(16)23-18/h3-9H,11,20H2,1-2H3.
What are the key properties of 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile has a molecular weight of 307.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 95947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).