1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one

C12H11ClN2O3 — CID 168664257

IUPAC1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H11ClN2O3/c13-8-1-2-10-9(4-8)14-12(18-10)15-5-7(6-16)3-11(15)17/h1-2,4,7,16H,3,5-6H2
InChIKeyMRHZHRAUOLCLLH-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.83
Rot. Bonds2

About 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168664257) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168664257
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H11ClN2O3/c13-8-1-2-10-9(4-8)14-12(18-10)15-5-7(6-16)3-11(15)17/h1-2,4,7,16H,3,5-6H2
InChIKeyMRHZHRAUOLCLLH-UHFFFAOYSA-N
XLogP1.83
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712938
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one
CID 168658564
[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683315
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
1-(4-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664302
1-(4-chloro-2,6-difluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663357
1-(5-bromo-1,3-benzoxazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686637
(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one
CID 96571549
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
4-amino-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-one
CID 168701308

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168664257) is 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is MRHZHRAUOLCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-8-1-2-10-9(4-8)14-12(18-10)15-5-7(6-16)3-11(15)17/h1-2,4,7,16H,3,5-6H2.
What are the key properties of 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 266.68 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168664257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).