2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid

C14H15NO5 — CID 5384392

IUPAC2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid
SMILESCc1cc(=O)oc2cc(O)c(CN(C)CC(=O)O)cc12
InChIInChI=1S/C14H15NO5/c1-8-3-14(19)20-12-5-11(16)9(4-10(8)12)6-15(2)7-13(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyKRMRPQPGZHQMDD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.32
Rot. Bonds4

About 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid

2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid (PubChem CID 5384392) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid
PubChem CID5384392
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid
SMILESCc1cc(=O)oc2cc(O)c(CN(C)CC(=O)O)cc12
InChIInChI=1S/C14H15NO5/c1-8-3-14(19)20-12-5-11(16)9(4-10(8)12)6-15(2)7-13(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyKRMRPQPGZHQMDD-UHFFFAOYSA-N
XLogP1.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid (CID 5384392) is 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid is Cc1cc(=O)oc2cc(O)c(CN(C)CC(=O)O)cc12.
What is the InChIKey of 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid?
The InChIKey is KRMRPQPGZHQMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-3-14(19)20-12-5-11(16)9(4-10(8)12)6-15(2)7-13(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid?
2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 5384392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).