4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol

C16H12ClNO2 — CID 135950031

IUPAC4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol
SMILESCc1c(Cl)c(-c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C16H12ClNO2/c1-9-11-4-2-3-5-12(11)18-16(15(9)17)10-6-7-13(19)14(20)8-10/h2-8,19-20H,1H3
InChIKeyYPCMZZJFSLTDFK-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.27
Rot. Bonds1

About 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol

4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol (PubChem CID 135950031) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol
PubChem CID135950031
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol
SMILESCc1c(Cl)c(-c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C16H12ClNO2/c1-9-11-4-2-3-5-12(11)18-16(15(9)17)10-6-7-13(19)14(20)8-10/h2-8,19-20H,1H3
InChIKeyYPCMZZJFSLTDFK-UHFFFAOYSA-N
XLogP4.27
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol (CID 135950031) is 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol is Cc1c(Cl)c(-c2ccc(O)c(O)c2)nc2ccccc12.
What is the InChIKey of 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol?
The InChIKey is YPCMZZJFSLTDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-9-11-4-2-3-5-12(11)18-16(15(9)17)10-6-7-13(19)14(20)8-10/h2-8,19-20H,1H3.
What are the key properties of 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol?
4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol has a molecular weight of 285.73 g/mol, XLogP of 4.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylquinolin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 135950031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).