6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride

C16H17ClN2O4 — CID 44667761

IUPAC6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride
SMILESCc1c(O)c(CN(C)C)cc2c(=O)c(-c3ccon3)coc12.Cl
InChIInChI=1S/C16H16N2O4.ClH/c1-9-14(19)10(7-18(2)3)6-11-15(20)12(8-21-16(9)11)13-4-5-22-17-13;/h4-6,8,19H,7H2,1-3H3;1H
InChIKeyLCQJHIXICWBMKL-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.95
Rot. Bonds3

About 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride

6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride (PubChem CID 44667761) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride
PubChem CID44667761
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride
SMILESCc1c(O)c(CN(C)C)cc2c(=O)c(-c3ccon3)coc12.Cl
InChIInChI=1S/C16H16N2O4.ClH/c1-9-14(19)10(7-18(2)3)6-11-15(20)12(8-21-16(9)11)13-4-5-22-17-13;/h4-6,8,19H,7H2,1-3H3;1H
InChIKeyLCQJHIXICWBMKL-UHFFFAOYSA-N
XLogP2.95
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride?
The IUPAC name of 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride (CID 44667761) is 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride.
What is the SMILES notation for 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride?
The canonical SMILES for 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride is Cc1c(O)c(CN(C)C)cc2c(=O)c(-c3ccon3)coc12.Cl.
What is the InChIKey of 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride?
The InChIKey is LCQJHIXICWBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.ClH/c1-9-14(19)10(7-18(2)3)6-11-15(20)12(8-21-16(9)11)13-4-5-22-17-13;/h4-6,8,19H,7H2,1-3H3;1H.
What are the key properties of 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride?
6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride has a molecular weight of 336.78 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride is sourced from PubChem (CID 44667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).