2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide

C13H14N4O3 — CID 62989118

IUPAC2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
SMILESCC1Oc2cc(N)ccc2N(CC(=O)NCC#N)C1=O
InChIInChI=1S/C13H14N4O3/c1-8-13(19)17(7-12(18)16-5-4-14)10-3-2-9(15)6-11(10)20-8/h2-3,6,8H,5,7,15H2,1H3,(H,16,18)
InChIKeyYKZLGCFXYFVPEN-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.02
Rot. Bonds3

About 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide

2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide (PubChem CID 62989118) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
PubChem CID62989118
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
SMILESCC1Oc2cc(N)ccc2N(CC(=O)NCC#N)C1=O
InChIInChI=1S/C13H14N4O3/c1-8-13(19)17(7-12(18)16-5-4-14)10-3-2-9(15)6-11(10)20-8/h2-3,6,8H,5,7,15H2,1H3,(H,16,18)
InChIKeyYKZLGCFXYFVPEN-UHFFFAOYSA-N
XLogP0.02
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopropyl-N-methylacetamide
CID 62988767
2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
CID 43382542
7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
CID 79354843
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 62987546
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 65093329

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide (CID 62989118) is 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide is CC1Oc2cc(N)ccc2N(CC(=O)NCC#N)C1=O.
What is the InChIKey of 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
The InChIKey is YKZLGCFXYFVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-13(19)17(7-12(18)16-5-4-14)10-3-2-9(15)6-11(10)20-8/h2-3,6,8H,5,7,15H2,1H3,(H,16,18).
What are the key properties of 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 62989118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).