6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one

C16H10ClF3N2O4 — CID 99810680

IUPAC6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Oc3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])ccc2N1
InChIInChI=1S/C16H10ClF3N2O4/c17-11-7-14(13(22(24)25)6-10(11)16(18,19)20)26-9-2-3-12-8(5-9)1-4-15(23)21-12/h2-3,5-7H,1,4H2,(H,21,23)
InChIKeyGHKDOCVARLVUFC-UHFFFAOYSA-N
MW386.71 g/mol
LogP4.94
Rot. Bonds3

About 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one

6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 99810680) has the molecular formula C16H10ClF3N2O4 and a molecular weight of 386.71 g/mol. Its IUPAC name is 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID99810680
Molecular FormulaC16H10ClF3N2O4
Molecular Weight386.71 g/mol
Exact Mass386.03
IUPAC Name6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Oc3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])ccc2N1
InChIInChI=1S/C16H10ClF3N2O4/c17-11-7-14(13(22(24)25)6-10(11)16(18,19)20)26-9-2-3-12-8(5-9)1-4-15(23)21-12/h2-3,5-7H,1,4H2,(H,21,23)
InChIKeyGHKDOCVARLVUFC-UHFFFAOYSA-N
XLogP4.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 54.94
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'}

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Related Compounds

6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909
6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 60605048
6-(4-amino-2-fluorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 28972700
6-[2-(aminomethyl)-4-chlorophenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 62493675
6-(4-amino-1-methylpyrazol-3-yl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 103079039
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55535530
6-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 79081517
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511
6-[2-chloro-5-(methylamino)-4-nitroanilino]-3,4-dihydro-1H-quinolin-2-one
CID 156729563
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) N-chlorosulfonylcarbamate
CID 116799026
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 55611783

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one (CID 99810680) is 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Oc3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])ccc2N1.
What is the InChIKey of 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GHKDOCVARLVUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O4/c17-11-7-14(13(22(24)25)6-10(11)16(18,19)20)26-9-2-3-12-8(5-9)1-4-15(23)21-12/h2-3,5-7H,1,4H2,(H,21,23).
What are the key properties of 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 386.71 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 99810680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).