6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one

C11H13ClN2O2 — CID 83898979

IUPAC6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one
SMILESCC(CN)Cc1cc(Cl)c2[nH]c(=O)oc2c1
InChIInChI=1S/C11H13ClN2O2/c1-6(5-13)2-7-3-8(12)10-9(4-7)16-11(15)14-10/h3-4,6H,2,5,13H2,1H3,(H,14,15)
InChIKeyHWFJSMBQIHXYQI-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.91
Rot. Bonds3

About 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one

6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one (PubChem CID 83898979) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one
PubChem CID83898979
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one
SMILESCC(CN)Cc1cc(Cl)c2[nH]c(=O)oc2c1
InChIInChI=1S/C11H13ClN2O2/c1-6(5-13)2-7-3-8(12)10-9(4-7)16-11(15)14-10/h3-4,6H,2,5,13H2,1H3,(H,14,15)
InChIKeyHWFJSMBQIHXYQI-UHFFFAOYSA-N
XLogP1.91
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one (CID 83898979) is 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one is CC(CN)Cc1cc(Cl)c2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
The InChIKey is HWFJSMBQIHXYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-6(5-13)2-7-3-8(12)10-9(4-7)16-11(15)14-10/h3-4,6H,2,5,13H2,1H3,(H,14,15).
What are the key properties of 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one?
6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one has a molecular weight of 240.69 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 83898979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).