2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

C12H14ClNO4 — CID 169451876

IUPAC2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2c(O)cc(O)cc2Cl)C1=O
InChIInChI=1S/C12H14ClNO4/c1-12(2)6-18-14(11(12)17)5-8-9(13)3-7(15)4-10(8)16/h3-4,15-16H,5-6H2,1-2H3
InChIKeyJRQVWONOVNWNIH-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.05
Rot. Bonds2

About 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 169451876) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
PubChem CID169451876
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2c(O)cc(O)cc2Cl)C1=O
InChIInChI=1S/C12H14ClNO4/c1-12(2)6-18-14(11(12)17)5-8-9(13)3-7(15)4-10(8)16/h3-4,15-16H,5-6H2,1-2H3
InChIKeyJRQVWONOVNWNIH-UHFFFAOYSA-N
XLogP2.05
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 169451876) is 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is CC1(C)CON(Cc2c(O)cc(O)cc2Cl)C1=O.
What is the InChIKey of 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is JRQVWONOVNWNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-12(2)6-18-14(11(12)17)5-8-9(13)3-7(15)4-10(8)16/h3-4,15-16H,5-6H2,1-2H3.
What are the key properties of 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 271.70 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 169451876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).