3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile

C14H16N2O2 — CID 116931742

IUPAC3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H16N2O2/c1-9(2)11(8-15)6-10-4-5-13-12(7-10)16(3)14(17)18-13/h4-5,7,9,11H,6H2,1-3H3
InChIKeyAWTLROVVKCMKOV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.47
Rot. Bonds3

About 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile

3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile (PubChem CID 116931742) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
PubChem CID116931742
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H16N2O2/c1-9(2)11(8-15)6-10-4-5-13-12(7-10)16(3)14(17)18-13/h4-5,7,9,11H,6H2,1-3H3
InChIKeyAWTLROVVKCMKOV-UHFFFAOYSA-N
XLogP2.47
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129916
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553
ethane;3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-2-(methylsulfanylamino)propanenitrile
CID 170754542
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 59379708
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(2-methylpropyl)acetamide
CID 110774091
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile (CID 116931742) is 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile is CC(C)C(C#N)Cc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile?
The InChIKey is AWTLROVVKCMKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)11(8-15)6-10-4-5-13-12(7-10)16(3)14(17)18-13/h4-5,7,9,11H,6H2,1-3H3.
What are the key properties of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile?
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile has a molecular weight of 244.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile is sourced from PubChem (CID 116931742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).