methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide

C11H11N3O2 — CID 117043226

IUPACmethyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
SMILESCC1Oc2ccc(N(C)C#N)cc2NC1=O
InChIInChI=1S/C11H11N3O2/c1-7-11(15)13-9-5-8(14(2)6-12)3-4-10(9)16-7/h3-5,7H,1-2H3,(H,13,15)
InChIKeyCUKYYQFYVKQXQU-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.32
Rot. Bonds1

About methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide

methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide (PubChem CID 117043226) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide.

Molecular Properties

Compound Namemethyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
PubChem CID117043226
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
SMILESCC1Oc2ccc(N(C)C#N)cc2NC1=O
InChIInChI=1S/C11H11N3O2/c1-7-11(15)13-9-5-8(14(2)6-12)3-4-10(9)16-7/h3-5,7H,1-2H3,(H,13,15)
InChIKeyCUKYYQFYVKQXQU-UHFFFAOYSA-N
XLogP1.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.32
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

2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 115166089
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215537
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116940419
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116840759
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
CID 84784648
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide?
The IUPAC name of methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide (CID 117043226) is methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide.
What is the SMILES notation for methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide?
The canonical SMILES for methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide is CC1Oc2ccc(N(C)C#N)cc2NC1=O.
What is the InChIKey of methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide?
The InChIKey is CUKYYQFYVKQXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-11(15)13-9-5-8(14(2)6-12)3-4-10(9)16-7/h3-5,7H,1-2H3,(H,13,15).
What are the key properties of methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide?
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide has a molecular weight of 217.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide is sourced from PubChem (CID 117043226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).