3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one

C16H11ClN4O2 — CID 122637212

IUPAC3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc2nnoc2c1
InChIInChI=1S/C16H11ClN4O2/c17-11-1-3-13-9(6-11)5-10(16(22)19-13)8-18-12-2-4-14-15(7-12)23-21-20-14/h1-7,18H,8H2,(H,19,22)
InChIKeyCXJSRTCOKXIZPZ-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.33
Rot. Bonds3

About 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one

3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one (PubChem CID 122637212) has the molecular formula C16H11ClN4O2 and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one
PubChem CID122637212
Molecular FormulaC16H11ClN4O2
Molecular Weight326.74 g/mol
Exact Mass326.06
IUPAC Name3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc2nnoc2c1
InChIInChI=1S/C16H11ClN4O2/c17-11-1-3-13-9(6-11)5-10(16(22)19-13)8-18-12-2-4-14-15(7-12)23-21-20-14/h1-7,18H,8H2,(H,19,22)
InChIKeyCXJSRTCOKXIZPZ-UHFFFAOYSA-N
XLogP3.33
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one (CID 122637212) is 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one is O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc2nnoc2c1.
What is the InChIKey of 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one?
The InChIKey is CXJSRTCOKXIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2/c17-11-1-3-13-9(6-11)5-10(16(22)19-13)8-18-12-2-4-14-15(7-12)23-21-20-14/h1-7,18H,8H2,(H,19,22).
What are the key properties of 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one?
3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one has a molecular weight of 326.74 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2,3-benzoxadiazol-6-ylamino)methyl]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 122637212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).