ethane;7-(methylaminomethoxy)chromen-2-one

C13H17NO3 — CID 144763627

IUPACethane;7-(methylaminomethoxy)chromen-2-one
SMILESCC.CNCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H11NO3.C2H6/c1-12-7-14-9-4-2-8-3-5-11(13)15-10(8)6-9;1-2/h2-6,12H,7H2,1H3;1-2H3
InChIKeyKXDNGSKFLVQWNM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.37
Rot. Bonds3

About ethane;7-(methylaminomethoxy)chromen-2-one

ethane;7-(methylaminomethoxy)chromen-2-one (PubChem CID 144763627) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethane;7-(methylaminomethoxy)chromen-2-one.

Molecular Properties

Compound Nameethane;7-(methylaminomethoxy)chromen-2-one
PubChem CID144763627
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethane;7-(methylaminomethoxy)chromen-2-one
SMILESCC.CNCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H11NO3.C2H6/c1-12-7-14-9-4-2-8-3-5-11(13)15-10(8)6-9;1-2/h2-6,12H,7H2,1H3;1-2H3
InChIKeyKXDNGSKFLVQWNM-UHFFFAOYSA-N
XLogP2.37
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Osthol
CID 10228
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
4-Methylumbelliferyl acetate
CID 366
7-Ethoxycoumarin
CID 35703
Xanthoxyletin
CID 66548
4-Methyl-7-(2-propyn-1-yloxy)-2H-1-benzopyran-2-one
CID 68872
7-Methoxy-4-methylcoumarin
CID 390807
Seselin
CID 68229
Xanthyletin
CID 65188
Umbelliprenin
CID 1781413

Frequently Asked Questions

What is the IUPAC name of ethane;7-(methylaminomethoxy)chromen-2-one?
The IUPAC name of ethane;7-(methylaminomethoxy)chromen-2-one (CID 144763627) is ethane;7-(methylaminomethoxy)chromen-2-one.
What is the SMILES notation for ethane;7-(methylaminomethoxy)chromen-2-one?
The canonical SMILES for ethane;7-(methylaminomethoxy)chromen-2-one is CC.CNCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of ethane;7-(methylaminomethoxy)chromen-2-one?
The InChIKey is KXDNGSKFLVQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C2H6/c1-12-7-14-9-4-2-8-3-5-11(13)15-10(8)6-9;1-2/h2-6,12H,7H2,1H3;1-2H3.
What are the key properties of ethane;7-(methylaminomethoxy)chromen-2-one?
ethane;7-(methylaminomethoxy)chromen-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(methylaminomethoxy)chromen-2-one is sourced from PubChem (CID 144763627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).