dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium

C12H16NO2+ — CID 7210424

IUPACdimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
SMILESC[NH+](C)C[C@H]1COc2ccccc2C1=O
InChIInChI=1S/C12H15NO2/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9H,7-8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyOVRQFVONVIPSQQ-VIFPVBQESA-O
MW206.27 g/mol
LogP0.02
Rot. Bonds2

About dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium

dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium (PubChem CID 7210424) has the molecular formula C12H16NO2+ and a molecular weight of 206.27 g/mol. Its IUPAC name is dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
PubChem CID7210424
Molecular FormulaC12H16NO2+
Molecular Weight206.27 g/mol
Exact Mass206.12
IUPAC Namedimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
SMILESC[NH+](C)C[C@H]1COc2ccccc2C1=O
InChIInChI=1S/C12H15NO2/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9H,7-8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyOVRQFVONVIPSQQ-VIFPVBQESA-O
XLogP0.02
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
3-but-3-enyl-2,3-dihydrochromen-4-one
CID 10536113
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
CID 135006550
3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
CID 132580177
(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
CID 164665785
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 139085157
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
3-(1,3-dihydroisoindol-2-yloxymethyl)-2,3-dihydrochromen-4-one
CID 175746441
(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
CID 97355769
3-[2-[cyclohexylmethyl(methyl)amino]ethyl]-2,3-dihydrochromen-4-one;hydrochloride
CID 67849593

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium?
The IUPAC name of dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium (CID 7210424) is dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium.
What is the SMILES notation for dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium?
The canonical SMILES for dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium is C[NH+](C)C[C@H]1COc2ccccc2C1=O.
What is the InChIKey of dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium?
The InChIKey is OVRQFVONVIPSQQ-VIFPVBQESA-O. The full InChI is InChI=1S/C12H15NO2/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9H,7-8H2,1-2H3/p+1/t9-/m0/s1.
What are the key properties of dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium?
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium has a molecular weight of 206.27 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium is sourced from PubChem (CID 7210424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).