1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one

C17H16BrNO3 — CID 19387264

IUPAC1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one
SMILESCC1(C)Oc2ccc(Br)cc2C(n2ccccc2=O)=C1CO
InChIInChI=1S/C17H16BrNO3/c1-17(2)13(10-20)16(19-8-4-3-5-15(19)21)12-9-11(18)6-7-14(12)22-17/h3-9,20H,10H2,1-2H3
InChIKeyYNWZYPZBXZTMAY-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.03
Rot. Bonds2

About 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one

1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one (PubChem CID 19387264) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one
PubChem CID19387264
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one
SMILESCC1(C)Oc2ccc(Br)cc2C(n2ccccc2=O)=C1CO
InChIInChI=1S/C17H16BrNO3/c1-17(2)13(10-20)16(19-8-4-3-5-15(19)21)12-9-11(18)6-7-14(12)22-17/h3-9,20H,10H2,1-2H3
InChIKeyYNWZYPZBXZTMAY-UHFFFAOYSA-N
XLogP3.03
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one (CID 19387264) is 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one is CC1(C)Oc2ccc(Br)cc2C(n2ccccc2=O)=C1CO.
What is the InChIKey of 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one?
The InChIKey is YNWZYPZBXZTMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-17(2)13(10-20)16(19-8-4-3-5-15(19)21)12-9-11(18)6-7-14(12)22-17/h3-9,20H,10H2,1-2H3.
What are the key properties of 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one?
1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one has a molecular weight of 362.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]pyridin-2-one is sourced from PubChem (CID 19387264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).