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

C11H11N3O — CID 115130898

IUPAC2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
SMILESCc1nc2ccc(N(C)CC#N)cc2o1
InChIInChI=1S/C11H11N3O/c1-8-13-10-4-3-9(7-11(10)15-8)14(2)6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyPNOBJQFSSSDGCJ-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.10
Rot. Bonds2

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

2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile (PubChem CID 115130898) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
PubChem CID115130898
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
SMILESCc1nc2ccc(N(C)CC#N)cc2o1
InChIInChI=1S/C11H11N3O/c1-8-13-10-4-3-9(7-11(10)15-8)14(2)6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyPNOBJQFSSSDGCJ-UHFFFAOYSA-N
XLogP2.10
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115242854
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
CID 115231847
3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
CID 115134610
N,2-dimethyl-N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115210683
2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
CID 115130903
4-hydroxy-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115162920
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
CID 115223857
2-(3-chloro-N,4-dimethylanilino)acetonitrile
CID 82112115

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile?
The IUPAC name of 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile (CID 115130898) is 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile.
What is the SMILES notation for 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile?
The canonical SMILES for 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile is Cc1nc2ccc(N(C)CC#N)cc2o1.
What is the InChIKey of 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile?
The InChIKey is PNOBJQFSSSDGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-13-10-4-3-9(7-11(10)15-8)14(2)6-5-12/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile?
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile has a molecular weight of 201.23 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile is sourced from PubChem (CID 115130898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).