2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one

C18H12ClF3N2O2 — CID 4885796

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one
SMILESC/N=C/c1c(O)n(-c2cc(C(F)(F)F)ccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C18H12ClF3N2O2/c1-23-9-13-11-4-2-3-5-12(11)16(25)24(17(13)26)15-8-10(18(20,21)22)6-7-14(15)19/h2-9,26H,1H3/b23-9+
InChIKeyZCBVZWXTZQOZJU-NUGSKGIGSA-N
MW380.75 g/mol
LogP4.42
Rot. Bonds2

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one

2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one (PubChem CID 4885796) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one
PubChem CID4885796
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one
SMILESC/N=C/c1c(O)n(-c2cc(C(F)(F)F)ccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C18H12ClF3N2O2/c1-23-9-13-11-4-2-3-5-12(11)16(25)24(17(13)26)15-8-10(18(20,21)22)6-7-14(15)19/h2-9,26H,1H3/b23-9+
InChIKeyZCBVZWXTZQOZJU-NUGSKGIGSA-N
XLogP4.42
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one (CID 4885796) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one is C/N=C/c1c(O)n(-c2cc(C(F)(F)F)ccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one?
The InChIKey is ZCBVZWXTZQOZJU-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-23-9-13-11-4-2-3-5-12(11)16(25)24(17(13)26)15-8-10(18(20,21)22)6-7-14(15)19/h2-9,26H,1H3/b23-9+.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one?
2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one has a molecular weight of 380.75 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 4885796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).