4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole

C11H10Cl2N2O — CID 82232781

IUPAC4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
SMILESClc1ccc(Cl)c2oc(C3CCCN3)nc12
InChIInChI=1S/C11H10Cl2N2O/c12-6-3-4-7(13)10-9(6)15-11(16-10)8-2-1-5-14-8/h3-4,8,14H,1-2,5H2
InChIKeyOIXBOKPLPXHGHB-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.56
Rot. Bonds1

About 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole

4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole (PubChem CID 82232781) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
PubChem CID82232781
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
SMILESClc1ccc(Cl)c2oc(C3CCCN3)nc12
InChIInChI=1S/C11H10Cl2N2O/c12-6-3-4-7(13)10-9(6)15-11(16-10)8-2-1-5-14-8/h3-4,8,14H,1-2,5H2
InChIKeyOIXBOKPLPXHGHB-UHFFFAOYSA-N
XLogP3.56
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83868118
7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83859173
7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83866956
2-piperidin-2-yl-1,3-benzoxazol-7-amine
CID 83859189
2-piperidin-2-yl-1,3-benzoxazol-4-amine
CID 83949115
(2S)-2-(2,3,6-trichlorophenyl)pyrrolidine
CID 130622124
(2R)-2-(2,3,6-trichlorophenyl)pyrrolidine;hydrochloride
CID 171196089
2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 22308659
5-methyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 60918724
(2S)-2-(4-chlorothiophen-3-yl)pyrrolidine
CID 130648179
5,6-dimethyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82230711
(2R)-2-(5-bromo-2-chlorophenyl)piperidine
CID 130632446

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole?
The IUPAC name of 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole (CID 82232781) is 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole?
The canonical SMILES for 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole is Clc1ccc(Cl)c2oc(C3CCCN3)nc12.
What is the InChIKey of 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole?
The InChIKey is OIXBOKPLPXHGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c12-6-3-4-7(13)10-9(6)15-11(16-10)8-2-1-5-14-8/h3-4,8,14H,1-2,5H2.
What are the key properties of 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole?
4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole has a molecular weight of 257.12 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 82232781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).