7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine

C10H11ClN4O — CID 667215

IUPAC7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine
SMILESNc1c(N2CCCC2)cc(Cl)c2nonc12
InChIInChI=1S/C10H11ClN4O/c11-6-5-7(15-3-1-2-4-15)8(12)10-9(6)13-16-14-10/h5H,1-4,12H2
InChIKeyBFOMXSQDGCECRY-UHFFFAOYSA-N
MW238.68 g/mol
LogP2.06
Rot. Bonds1

About 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine

7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine (PubChem CID 667215) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine
PubChem CID667215
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine
SMILESNc1c(N2CCCC2)cc(Cl)c2nonc12
InChIInChI=1S/C10H11ClN4O/c11-6-5-7(15-3-1-2-4-15)8(12)10-9(6)13-16-14-10/h5H,1-4,12H2
InChIKeyBFOMXSQDGCECRY-UHFFFAOYSA-N
XLogP2.06
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine (CID 667215) is 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine is Nc1c(N2CCCC2)cc(Cl)c2nonc12.
What is the InChIKey of 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine?
The InChIKey is BFOMXSQDGCECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c11-6-5-7(15-3-1-2-4-15)8(12)10-9(6)13-16-14-10/h5H,1-4,12H2.
What are the key properties of 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine?
7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine has a molecular weight of 238.68 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 667215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).