2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid

C12H9NO5 — CID 70577533

IUPAC2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid
SMILESCc1ccc2occ(NC(=O)C(=O)O)c(=O)c2c1
InChIInChI=1S/C12H9NO5/c1-6-2-3-9-7(4-6)10(14)8(5-18-9)13-11(15)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17)
InChIKeyNMELSRLESRVEMA-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.12
Rot. Bonds1

About 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid

2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid (PubChem CID 70577533) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid
PubChem CID70577533
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid
SMILESCc1ccc2occ(NC(=O)C(=O)O)c(=O)c2c1
InChIInChI=1S/C12H9NO5/c1-6-2-3-9-7(4-6)10(14)8(5-18-9)13-11(15)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17)
InChIKeyNMELSRLESRVEMA-UHFFFAOYSA-N
XLogP1.12
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-hydroxy-4-oxochromen-3-yl)amino]-2-oxoacetate
CID 70610675
6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977
4-methyl-N-(4-oxochromen-3-yl)benzamide
CID 155539705
3-(6-methyl-4-oxochromen-3-yl)propanoic acid
CID 16643139
4-hydroxy-2-methyl-N-(6-methyl-4-oxochromen-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154171358
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
2-(5-methyl-1-benzofuran-3-yl)-N-phenylacetamide
CID 18860446
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
2-(5-methyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 18872376
N'-[2-(5-methyl-1-benzofuran-3-yl)acetyl]-2-phenylacetohydrazide
CID 18872421

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid (CID 70577533) is 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid is Cc1ccc2occ(NC(=O)C(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid?
The InChIKey is NMELSRLESRVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-6-2-3-9-7(4-6)10(14)8(5-18-9)13-11(15)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid?
2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid has a molecular weight of 247.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 70577533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).