1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide

C11H9N3O3 — CID 115172068

IUPAC1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide
SMILESCN(C(=O)C#N)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C11H9N3O3/c1-13(10(15)6-12)7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,1-2H3
InChIKeyXFHPRGMKQWHRTN-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.62
Rot. Bonds1

About 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide

1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide (PubChem CID 115172068) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide.

Molecular Properties

Compound Name1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide
PubChem CID115172068
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide
SMILESCN(C(=O)C#N)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C11H9N3O3/c1-13(10(15)6-12)7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,1-2H3
InChIKeyXFHPRGMKQWHRTN-UHFFFAOYSA-N
XLogP0.62
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115161945
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamic acid
CID 115170784
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169878
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367
5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115120469
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 117039935
5-[(1-amino-2-methylpropan-2-yl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115131826
3-hydroxy-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115138921
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115199956

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide?
The IUPAC name of 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide (CID 115172068) is 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide.
What is the SMILES notation for 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide?
The canonical SMILES for 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide is CN(C(=O)C#N)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide?
The InChIKey is XFHPRGMKQWHRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-13(10(15)6-12)7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,1-2H3.
What are the key properties of 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide?
1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide has a molecular weight of 231.21 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide is sourced from PubChem (CID 115172068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).