N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide

C12H11N3O2 — CID 115172688

IUPACN-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide
SMILESCN(CCc1ccc2ncoc2c1)C(=O)C#N
InChIInChI=1S/C12H11N3O2/c1-15(12(16)7-13)5-4-9-2-3-10-11(6-9)17-8-14-10/h2-3,6,8H,4-5H2,1H3
InChIKeyJSUFUMYURXIFRH-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.35
Rot. Bonds3

About N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide

N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide (PubChem CID 115172688) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide
PubChem CID115172688
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide
SMILESCN(CCc1ccc2ncoc2c1)C(=O)C#N
InChIInChI=1S/C12H11N3O2/c1-15(12(16)7-13)5-4-9-2-3-10-11(6-9)17-8-14-10/h2-3,6,8H,4-5H2,1H3
InChIKeyJSUFUMYURXIFRH-UHFFFAOYSA-N
XLogP1.35
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 115152114
[2-(1,3-benzoxazol-6-yl)ethyl-methylamino]methanol
CID 115229523
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
CID 115172701
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142491
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N-methylpiperidin-4-amine
CID 115118528
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 110796046

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide?
The IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide (CID 115172688) is N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide is CN(CCc1ccc2ncoc2c1)C(=O)C#N.
What is the InChIKey of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide?
The InChIKey is JSUFUMYURXIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-15(12(16)7-13)5-4-9-2-3-10-11(6-9)17-8-14-10/h2-3,6,8H,4-5H2,1H3.
What are the key properties of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide?
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide has a molecular weight of 229.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide is sourced from PubChem (CID 115172688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).