6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one

C16H8F3NO5 — CID 170776276

IUPAC6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H8F3NO5/c17-16(18,19)25-12-4-1-9(2-5-12)13-8-10-7-11(20(22)23)3-6-14(10)24-15(13)21/h1-8H
InChIKeyQJDPOEGQKGDLRT-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.27
Rot. Bonds3

About 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one

6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one (PubChem CID 170776276) has the molecular formula C16H8F3NO5 and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
PubChem CID170776276
Molecular FormulaC16H8F3NO5
Molecular Weight351.24 g/mol
Exact Mass351.04
IUPAC Name6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H8F3NO5/c17-16(18,19)25-12-4-1-9(2-5-12)13-8-10-7-11(20(22)23)3-6-14(10)24-15(13)21/h1-8H
InChIKeyQJDPOEGQKGDLRT-UHFFFAOYSA-N
XLogP4.27
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
CID 2253092
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886
2-chloro-5-nitro-3-[4-(trifluoromethoxy)phenyl]pyridine
CID 119013443
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
CID 15388824
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one
CID 137366898
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one?
The IUPAC name of 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one (CID 170776276) is 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one.
What is the SMILES notation for 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one?
The canonical SMILES for 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one is O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one?
The InChIKey is QJDPOEGQKGDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO5/c17-16(18,19)25-12-4-1-9(2-5-12)13-8-10-7-11(20(22)23)3-6-14(10)24-15(13)21/h1-8H.
What are the key properties of 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one?
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one has a molecular weight of 351.24 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one is sourced from PubChem (CID 170776276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).