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

C12H13N3O2 — CID 117043553

IUPACmethyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
SMILESCN(C#N)CCc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H13N3O2/c1-14(8-13)6-5-9-3-4-11-10(7-9)15(2)12(16)17-11/h3-4,7H,5-6H2,1-2H3
InChIKeyNIKBSKAYBQGWQP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.09
Rot. Bonds3

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

methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide (PubChem CID 117043553) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide.

Molecular Properties

Compound Namemethyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
PubChem CID117043553
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
SMILESCN(C#N)CCc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H13N3O2/c1-14(8-13)6-5-9-3-4-11-10(7-9)15(2)12(16)17-11/h3-4,7H,5-6H2,1-2H3
InChIKeyNIKBSKAYBQGWQP-UHFFFAOYSA-N
XLogP1.09
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931742
5-[2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole
CID 110792287
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide?
The IUPAC name of methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide (CID 117043553) is methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide.
What is the SMILES notation for methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide?
The canonical SMILES for methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide is CN(C#N)CCc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide?
The InChIKey is NIKBSKAYBQGWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-14(8-13)6-5-9-3-4-11-10(7-9)15(2)12(16)17-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide?
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide has a molecular weight of 231.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide is sourced from PubChem (CID 117043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).