6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one

C14H16NO5+ — CID 6918978

IUPAC6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILESO=c1cc(C[NH+]2CCOCC2)c2cc(O)c(O)cc2o1
InChIInChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18)20-13(10)7-12(11)17/h5-7,16-17H,1-4,8H2/p+1
InChIKeyFZRNEERXGKQYPH-UHFFFAOYSA-O
MW278.28 g/mol
LogP-0.38
Rot. Bonds2

About 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one

6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one (PubChem CID 6918978) has the molecular formula C14H16NO5+ and a molecular weight of 278.28 g/mol. Its IUPAC name is 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
PubChem CID6918978
Molecular FormulaC14H16NO5+
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILESO=c1cc(C[NH+]2CCOCC2)c2cc(O)c(O)cc2o1
InChIInChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18)20-13(10)7-12(11)17/h5-7,16-17H,1-4,8H2/p+1
InChIKeyFZRNEERXGKQYPH-UHFFFAOYSA-O
XLogP-0.38
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
CID 44663705
6-ethyl-7-hydroxy-4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]chromen-2-one
CID 9000442
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
CID 19006503
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 7645882
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 8549777
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
CID 11425736
2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate
CID 43833384
4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 9444312

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The IUPAC name of 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one (CID 6918978) is 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one.
What is the SMILES notation for 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The canonical SMILES for 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one is O=c1cc(C[NH+]2CCOCC2)c2cc(O)c(O)cc2o1.
What is the InChIKey of 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The InChIKey is FZRNEERXGKQYPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18)20-13(10)7-12(11)17/h5-7,16-17H,1-4,8H2/p+1.
What are the key properties of 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one has a molecular weight of 278.28 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one is sourced from PubChem (CID 6918978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).