5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole

C12H13ClN2O — CID 102781238

IUPAC5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole
SMILESCC1CCNC1c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H13ClN2O/c1-7-4-5-14-11(7)12-15-9-6-8(13)2-3-10(9)16-12/h2-3,6-7,11,14H,4-5H2,1H3
InChIKeyGBKUCLPYARYBGV-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.15
Rot. Bonds1

About 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole

5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole (PubChem CID 102781238) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole
PubChem CID102781238
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole
SMILESCC1CCNC1c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H13ClN2O/c1-7-4-5-14-11(7)12-15-9-6-8(13)2-3-10(9)16-12/h2-3,6-7,11,14H,4-5H2,1H3
InChIKeyGBKUCLPYARYBGV-UHFFFAOYSA-N
XLogP3.15
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-pyrrolidin-3-yl-1,3-benzoxazole
CID 63032538
5-chloro-2-piperidin-3-yl-1,3-benzoxazole
CID 43114866
5-fluoro-2-(4-methylpiperidin-2-yl)-1,3-benzoxazole
CID 114425040
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
3-(1-benzofuran-2-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780929
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71891242
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one
CID 94181962
5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
CID 55177954
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2,2-dimethylpropanamide
CID 167088226
3-(3-chloro-4-fluorophenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743414

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole (CID 102781238) is 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole is CC1CCNC1c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole?
The InChIKey is GBKUCLPYARYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-7-4-5-14-11(7)12-15-9-6-8(13)2-3-10(9)16-12/h2-3,6-7,11,14H,4-5H2,1H3.
What are the key properties of 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole?
5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole has a molecular weight of 236.70 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 102781238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).