2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid

C11H9NO5 — CID 11425736

IUPAC2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
SMILESNc1cc2c(CC(=O)O)cc(=O)oc2cc1O
InChIInChI=1S/C11H9NO5/c12-7-3-6-5(1-10(14)15)2-11(16)17-9(6)4-8(7)13/h2-4,13H,1,12H2,(H,14,15)
InChIKeyCSLSPXHYYBYIHG-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.71
Rot. Bonds2

About 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid

2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid (PubChem CID 11425736) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
PubChem CID11425736
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
SMILESNc1cc2c(CC(=O)O)cc(=O)oc2cc1O
InChIInChI=1S/C11H9NO5/c12-7-3-6-5(1-10(14)15)2-11(16)17-9(6)4-8(7)13/h2-4,13H,1,12H2,(H,14,15)
InChIKeyCSLSPXHYYBYIHG-UHFFFAOYSA-N
XLogP0.71
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
CID 102235108
2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid
CID 165346111
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072648
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
CID 90350628
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
CID 19006503
6-bromo-7-hydroxy-4-propylchromen-2-one
CID 169006573
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6918978

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid?
The IUPAC name of 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid (CID 11425736) is 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid.
What is the SMILES notation for 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid?
The canonical SMILES for 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid is Nc1cc2c(CC(=O)O)cc(=O)oc2cc1O.
What is the InChIKey of 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid?
The InChIKey is CSLSPXHYYBYIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c12-7-3-6-5(1-10(14)15)2-11(16)17-9(6)4-8(7)13/h2-4,13H,1,12H2,(H,14,15).
What are the key properties of 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid?
2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid has a molecular weight of 235.19 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid is sourced from PubChem (CID 11425736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).