2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride

C16H9Cl2F3N2O3 — CID 175500890

IUPAC2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)c2c(C(F)(F)F)ccnc2c1-c1ccccc1O
InChIInChI=1S/C16H8ClF3N2O3.ClH/c17-10-7-11(22(24)25)13(8-3-1-2-4-12(8)23)15-14(10)9(5-6-21-15)16(18,19)20;/h1-7,23H;1H
InChIKeyMMDVDDCHOCYFJR-UHFFFAOYSA-N
MW405.16 g/mol
LogP5.61
Rot. Bonds2

About 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride

2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride (PubChem CID 175500890) has the molecular formula C16H9Cl2F3N2O3 and a molecular weight of 405.16 g/mol. Its IUPAC name is 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride
PubChem CID175500890
Molecular FormulaC16H9Cl2F3N2O3
Molecular Weight405.16 g/mol
Exact Mass403.99
IUPAC Name2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)c2c(C(F)(F)F)ccnc2c1-c1ccccc1O
InChIInChI=1S/C16H8ClF3N2O3.ClH/c17-10-7-11(22(24)25)13(8-3-1-2-4-12(8)23)15-14(10)9(5-6-21-15)16(18,19)20;/h1-7,23H;1H
InChIKeyMMDVDDCHOCYFJR-UHFFFAOYSA-N
XLogP5.61
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 174425918
2-[5-nitro-6-(trifluoromethyl)-2-pyridinyl]phenol
CID 174575917
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
CID 171983224
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118836250
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
CID 86735504
5-chloro-2-deuterio-7-nitroquinolin-8-ol
CID 170982612
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866
2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 22030050
2-chlorophenol;2-nitrophenol
CID 23467444

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride?
The IUPAC name of 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride (CID 175500890) is 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride.
What is the SMILES notation for 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride?
The canonical SMILES for 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)c2c(C(F)(F)F)ccnc2c1-c1ccccc1O.
What is the InChIKey of 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride?
The InChIKey is MMDVDDCHOCYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N2O3.ClH/c17-10-7-11(22(24)25)13(8-3-1-2-4-12(8)23)15-14(10)9(5-6-21-15)16(18,19)20;/h1-7,23H;1H.
What are the key properties of 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride?
2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride has a molecular weight of 405.16 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-7-nitro-4-(trifluoromethyl)quinolin-8-yl]phenol;hydrochloride is sourced from PubChem (CID 175500890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).