2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid

C12H13NO5 — CID 115141329

IUPAC2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
SMILESCc1cc2c(cc1CNC(=O)C(=O)O)OCCO2
InChIInChI=1S/C12H13NO5/c1-7-4-9-10(18-3-2-17-9)5-8(7)6-13-11(14)12(15)16/h4-5H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIKINYUVOQCYCHK-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.47
Rot. Bonds2

About 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid (PubChem CID 115141329) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
PubChem CID115141329
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
SMILESCc1cc2c(cc1CNC(=O)C(=O)O)OCCO2
InChIInChI=1S/C12H13NO5/c1-7-4-9-10(18-3-2-17-9)5-8(7)6-13-11(14)12(15)16/h4-5H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIKINYUVOQCYCHK-UHFFFAOYSA-N
XLogP0.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
CID 115166249
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propan-2-ylurea
CID 110775217
3-amino-2-hydroxy-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
CID 115180554
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338
N-[2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoethyl]benzamide
CID 110794339
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyridine-2-carboxamide
CID 110794329
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
2-(4-fluorophenoxy)-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 110783504
1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 110775214
6-[(dimethylsulfamoylamino)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 110783509
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid (CID 115141329) is 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid is Cc1cc2c(cc1CNC(=O)C(=O)O)OCCO2.
What is the InChIKey of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid?
The InChIKey is IKINYUVOQCYCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7-4-9-10(18-3-2-17-9)5-8(7)6-13-11(14)12(15)16/h4-5H,2-3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid?
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid has a molecular weight of 251.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 115141329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).