1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine

C11H12ClN3O — CID 175943316

IUPAC1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2noc3ccc(Cl)cc23)C1
InChIInChI=1S/C11H12ClN3O/c12-6-1-2-10-9(3-6)11(15-16-10)14-8-4-7(13)5-8/h1-3,7-8H,4-5,13H2,(H,14,15)
InChIKeyZOJSWPXKTQDVPS-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.38
Rot. Bonds2

About 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine

1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine (PubChem CID 175943316) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine
PubChem CID175943316
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2noc3ccc(Cl)cc23)C1
InChIInChI=1S/C11H12ClN3O/c12-6-1-2-10-9(3-6)11(15-16-10)14-8-4-7(13)5-8/h1-3,7-8H,4-5,13H2,(H,14,15)
InChIKeyZOJSWPXKTQDVPS-UHFFFAOYSA-N
XLogP2.38
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine (CID 175943316) is 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine is NC1CC(Nc2noc3ccc(Cl)cc23)C1.
What is the InChIKey of 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine?
The InChIKey is ZOJSWPXKTQDVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-6-1-2-10-9(3-6)11(15-16-10)14-8-4-7(13)5-8/h1-3,7-8H,4-5,13H2,(H,14,15).
What are the key properties of 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine?
1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine has a molecular weight of 237.69 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 175943316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).