1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine

C11H12ClN3O — CID 83842622

IUPAC1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
SMILESNC1CCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C11H12ClN3O/c12-7-1-2-9-10(5-7)16-11(14-9)15-4-3-8(13)6-15/h1-2,5,8H,3-4,6,13H2
InChIKeyIEQJRKHXBPWKSC-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.02
Rot. Bonds1

About 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine

1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine (PubChem CID 83842622) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
PubChem CID83842622
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
SMILESNC1CCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C11H12ClN3O/c12-7-1-2-9-10(5-7)16-11(14-9)15-4-3-8(13)6-15/h1-2,5,8H,3-4,6,13H2
InChIKeyIEQJRKHXBPWKSC-UHFFFAOYSA-N
XLogP2.02
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine (CID 83842622) is 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine is NC1CCN(c2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
The InChIKey is IEQJRKHXBPWKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-7-1-2-9-10(5-7)16-11(14-9)15-4-3-8(13)6-15/h1-2,5,8H,3-4,6,13H2.
What are the key properties of 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine has a molecular weight of 237.69 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 83842622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).