2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid

C11H14N2O3 — CID 82025188

IUPAC2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
SMILESCC1CN(CC(=O)O)c2cc(N)ccc2O1
InChIInChI=1S/C11H14N2O3/c1-7-5-13(6-11(14)15)9-4-8(12)2-3-10(9)16-7/h2-4,7H,5-6,12H2,1H3,(H,14,15)
InChIKeyJWVRFQJKAGFXOG-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.94
Rot. Bonds2

About 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid

2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82025188) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82025188
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
SMILESCC1CN(CC(=O)O)c2cc(N)ccc2O1
InChIInChI=1S/C11H14N2O3/c1-7-5-13(6-11(14)15)9-4-8(12)2-3-10(9)16-7/h2-4,7H,5-6,12H2,1H3,(H,14,15)
InChIKeyJWVRFQJKAGFXOG-UHFFFAOYSA-N
XLogP0.94
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025175
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-butan-2-ylacetamide
CID 82025155
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82025146
4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025211
2-methyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025229
2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 82025111
ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025463
6-amino-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84621046
2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142560
2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 82025514
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid (CID 82025188) is 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid is CC1CN(CC(=O)O)c2cc(N)ccc2O1.
What is the InChIKey of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is JWVRFQJKAGFXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-5-13(6-11(14)15)9-4-8(12)2-3-10(9)16-7/h2-4,7H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 222.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82025188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).