(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium

C12H14NO3+ — CID 8931836

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
SMILESC[NH2+]Cc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3/p+1
InChIKeyGWMGUFTYUOYYQV-UHFFFAOYSA-O
MW220.25 g/mol
LogP0.49
Rot. Bonds3

About (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium

(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium (PubChem CID 8931836) has the molecular formula C12H14NO3+ and a molecular weight of 220.25 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
PubChem CID8931836
Molecular FormulaC12H14NO3+
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
SMILESC[NH2+]Cc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3/p+1
InChIKeyGWMGUFTYUOYYQV-UHFFFAOYSA-O
XLogP0.49
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium (CID 8931836) is (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium is C[NH2+]Cc1cc(=O)oc2cc(OC)ccc12.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium?
The InChIKey is GWMGUFTYUOYYQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3/p+1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium?
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium has a molecular weight of 220.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl-methylazanium is sourced from PubChem (CID 8931836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).