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

C12H14ClNO4 — CID 169451677

IUPAC2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2ccc(O)c(O)c2Cl)C1=O
InChIInChI=1S/C12H14ClNO4/c1-12(2)6-18-14(11(12)17)5-7-3-4-8(15)10(16)9(7)13/h3-4,15-16H,5-6H2,1-2H3
InChIKeyAKVJDFHPOUPLPM-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.05
Rot. Bonds2

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

2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 169451677) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
PubChem CID169451677
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2ccc(O)c(O)c2Cl)C1=O
InChIInChI=1S/C12H14ClNO4/c1-12(2)6-18-14(11(12)17)5-7-3-4-8(15)10(16)9(7)13/h3-4,15-16H,5-6H2,1-2H3
InChIKeyAKVJDFHPOUPLPM-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Chloro-5-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 71343220
2-[(2-Chloro-4-hydroxyphenyl)methyl]-4,4-dimethyl-3-isoxazolidinone
CID 56605241
2-[(2-Chloro-4-hydroxyphenyl)methyl]-5-hydroxy-4,4-dimethyl-3-isoxazolidinone
CID 101693766
2-(2-Chloro-3-hydroxybenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one
CID 169451949
2-(2-Chloro-4,5-dihydroxybenzyl)-4,4-dimethyl-3-isoxazolidinone
CID 1214808
1-[(2-Chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane
CID 166142652
2-[[2-Chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 170357960
2-[[2-Chloro-5-hydroxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 170357962
2-(2,4-Dichloro-5-hydroxybenzyl)-4,4-dimethyl-3-isoxazolidinone
CID 56688699
2-[(2-Chloro-3-hydroxyphenyl)methyl]-5-hydroxy-4,4-dimethyl-1,2-oxazolidin-3-one
CID 101693765
1-[(2-Chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione
CID 166142653
2-[(2-Chloro-3,6-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 169451510

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 169451677) is 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is CC1(C)CON(Cc2ccc(O)c(O)c2Cl)C1=O.
What is the InChIKey of 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is AKVJDFHPOUPLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-12(2)6-18-14(11(12)17)5-7-3-4-8(15)10(16)9(7)13/h3-4,15-16H,5-6H2,1-2H3.
What are the key properties of 2-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
2-[(2-chloro-3,4-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-3,4-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 169451677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).