2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid

C13H11NO5 — CID 12906975

IUPAC2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid
SMILESCc1cc2c(C)cc(=O)oc2cc1NC(=O)C(=O)O
InChIInChI=1S/C13H11NO5/c1-6-4-11(15)19-10-5-9(7(2)3-8(6)10)14-12(16)13(17)18/h3-5H,1-2H3,(H,14,16)(H,17,18)
InChIKeyDFKAUBAZXBMRON-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.43
Rot. Bonds1

About 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid

2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid (PubChem CID 12906975) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid
PubChem CID12906975
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid
SMILESCc1cc2c(C)cc(=O)oc2cc1NC(=O)C(=O)O
InChIInChI=1S/C13H11NO5/c1-6-4-11(15)19-10-5-9(7(2)3-8(6)10)14-12(16)13(17)18/h3-5H,1-2H3,(H,14,16)(H,17,18)
InChIKeyDFKAUBAZXBMRON-UHFFFAOYSA-N
XLogP1.43
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethyl-2-oxochromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 50951029
N-(4,7-dimethyl-2-oxochromen-6-yl)-1H-pyrrole-2-carboxamide
CID 50969470
3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide
CID 1234118
N-(4,7-dimethyl-2-oxochromen-6-yl)oxolane-3-carboxamide
CID 50966473
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
N-(4,7-dimethyl-2-oxochromen-6-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 50965624
4-methyl-6,8-dihydrofuro[3,4-g]chromen-2-one
CID 91872203
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
6,7-bis(2-hydroxyethyl)-4-methylchromen-2-one
CID 19392051
1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 125158157
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
2-(2-aminoethoxy)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-methylbenzamide;hydrochloride
CID 172897097

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid (CID 12906975) is 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid is Cc1cc2c(C)cc(=O)oc2cc1NC(=O)C(=O)O.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid?
The InChIKey is DFKAUBAZXBMRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-6-4-11(15)19-10-5-9(7(2)3-8(6)10)14-12(16)13(17)18/h3-5H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid?
2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid has a molecular weight of 261.23 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 12906975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).