2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid

C12H13NO4 — CID 115141251

IUPAC2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C12H13NO4/c1-13(11(14)12(15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeySOAKQOWSDXIQPL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.06
Rot. Bonds1

About 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid

2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid (PubChem CID 115141251) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid
PubChem CID115141251
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C12H13NO4/c1-13(11(14)12(15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeySOAKQOWSDXIQPL-UHFFFAOYSA-N
XLogP1.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178677
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-oxopropanamide
CID 115175533
N-(3,4-dihydro-2H-chromen-6-yl)-N-methyl-2-(methylamino)acetamide
CID 82496343
3-amino-N-(3,4-dihydro-2H-chromen-6-yl)-N,2,2-trimethylpropanamide
CID 115154596
3-amino-N-(3,4-dihydro-2H-chromen-6-yl)-N,2-dimethylpropanamide
CID 115153584
N-(3,4-dihydro-2H-chromen-6-yl)-N-methylpyrrolidine-3-carboxamide
CID 115159450
4-amino-N-(3,4-dihydro-2H-chromen-6-yl)-N,2-dimethylbutanamide
CID 115155987
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcarbamoyl chloride
CID 115194555
3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea
CID 115192561
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylhydroxylamine
CID 145016330
2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-3-methylbutan-1-ol
CID 115137444
3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181283

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid (CID 115141251) is 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid is CN(C(=O)C(=O)O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid?
The InChIKey is SOAKQOWSDXIQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13(11(14)12(15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid?
2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 115141251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).