methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide

C9H7N3O2 — CID 117043254

IUPACmethyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
SMILESCN(C#N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H7N3O2/c1-12(5-10)6-2-3-8-7(4-6)11-9(13)14-8/h2-4H,1H3,(H,11,13)
InChIKeyASMAFLVJVVXCLD-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.04
Rot. Bonds1

About methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide

methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide (PubChem CID 117043254) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide.

Molecular Properties

Compound Namemethyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
PubChem CID117043254
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Namemethyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
SMILESCN(C#N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H7N3O2/c1-12(5-10)6-2-3-8-7(4-6)11-9(13)14-8/h2-4H,1H3,(H,11,13)
InChIKeyASMAFLVJVVXCLD-UHFFFAOYSA-N
XLogP1.04
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115214763
5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
CID 115232069
5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 117038920
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741

Frequently Asked Questions

What is the IUPAC name of methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide?
The IUPAC name of methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide (CID 117043254) is methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide.
What is the SMILES notation for methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide?
The canonical SMILES for methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide is CN(C#N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide?
The InChIKey is ASMAFLVJVVXCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-12(5-10)6-2-3-8-7(4-6)11-9(13)14-8/h2-4H,1H3,(H,11,13).
What are the key properties of methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide?
methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide has a molecular weight of 189.17 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide is sourced from PubChem (CID 117043254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).