2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile

C14H12N4O2 — CID 116834598

IUPAC2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile
SMILESCN1C(=O)COc2ccc(C(C#N)c3ncc[nH]3)cc21
InChIInChI=1S/C14H12N4O2/c1-18-11-6-9(2-3-12(11)20-8-13(18)19)10(7-15)14-16-4-5-17-14/h2-6,10H,8H2,1H3,(H,16,17)
InChIKeyHQJXBXXPAPGURU-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.42
Rot. Bonds2

About 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile

2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile (PubChem CID 116834598) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile
PubChem CID116834598
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile
SMILESCN1C(=O)COc2ccc(C(C#N)c3ncc[nH]3)cc21
InChIInChI=1S/C14H12N4O2/c1-18-11-6-9(2-3-12(11)20-8-13(18)19)10(7-15)14-16-4-5-17-14/h2-6,10H,8H2,1H3,(H,16,17)
InChIKeyHQJXBXXPAPGURU-UHFFFAOYSA-N
XLogP1.42
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile
CID 58828727
4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
CID 116900870
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile?
The IUPAC name of 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile (CID 116834598) is 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile.
What is the SMILES notation for 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile?
The canonical SMILES for 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile is CN1C(=O)COc2ccc(C(C#N)c3ncc[nH]3)cc21.
What is the InChIKey of 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile?
The InChIKey is HQJXBXXPAPGURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-18-11-6-9(2-3-12(11)20-8-13(18)19)10(7-15)14-16-4-5-17-14/h2-6,10H,8H2,1H3,(H,16,17).
What are the key properties of 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile?
2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile has a molecular weight of 268.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile is sourced from PubChem (CID 116834598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).