2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile

C12H13N3O2 — CID 115131416

IUPAC2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
SMILESCN(CC#N)CCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H13N3O2/c1-15(7-5-13)6-4-9-2-3-10-11(8-9)17-12(16)14-10/h2-3,8H,4,6-7H2,1H3,(H,14,16)
InChIKeyBDKLKWYZAIOQAD-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.12
Rot. Bonds4

About 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile

2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile (PubChem CID 115131416) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
PubChem CID115131416
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
SMILESCN(CC#N)CCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H13N3O2/c1-15(7-5-13)6-4-9-2-3-10-11(8-9)17-12(16)14-10/h2-3,8H,4,6-7H2,1H3,(H,14,16)
InChIKeyBDKLKWYZAIOQAD-UHFFFAOYSA-N
XLogP1.12
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
CID 115223434
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
CID 115232069
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile
CID 115130200
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile (CID 115131416) is 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile is CN(CC#N)CCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile?
The InChIKey is BDKLKWYZAIOQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15(7-5-13)6-4-9-2-3-10-11(8-9)17-12(16)14-10/h2-3,8H,4,6-7H2,1H3,(H,14,16).
What are the key properties of 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile?
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile is sourced from PubChem (CID 115131416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).