3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one

C16H11F3N3O3+ — CID 162559204

IUPAC3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one
SMILESCn1c(-c2cccc(C(F)(F)F)c2)[nH+]c2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C16H10F3N3O3/c1-21-14(9-4-2-5-10(8-9)16(17,18)19)20-13-11(15(21)23)6-3-7-12(13)22(24)25/h2-8H,1H3/p+1
InChIKeyVHZMFUCMTAIJQC-UHFFFAOYSA-O
MW350.28 g/mol
LogP2.95
Rot. Bonds2

About 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one

3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one (PubChem CID 162559204) has the molecular formula C16H11F3N3O3+ and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one.

Molecular Properties

Compound Name3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one
PubChem CID162559204
Molecular FormulaC16H11F3N3O3+
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one
SMILESCn1c(-c2cccc(C(F)(F)F)c2)[nH+]c2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C16H10F3N3O3/c1-21-14(9-4-2-5-10(8-9)16(17,18)19)20-13-11(15(21)23)6-3-7-12(13)22(24)25/h2-8H,1H3/p+1
InChIKeyVHZMFUCMTAIJQC-UHFFFAOYSA-O
XLogP2.95
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
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

8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
CID 58552922
2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole
CID 174962946
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283295
8-nitro-4-[4-(trifluoromethyl)phenyl]-1H-quinolin-2-one
CID 102503290
1-nitro-7-(trifluoromethyl)-9H-carbazole
CID 68927273
3-methyl-7-nitro-4-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-8-ol
CID 22008416
3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303816
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294685

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one?
The IUPAC name of 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one (CID 162559204) is 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one.
What is the SMILES notation for 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one?
The canonical SMILES for 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one is Cn1c(-c2cccc(C(F)(F)F)c2)[nH+]c2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one?
The InChIKey is VHZMFUCMTAIJQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10F3N3O3/c1-21-14(9-4-2-5-10(8-9)16(17,18)19)20-13-11(15(21)23)6-3-7-12(13)22(24)25/h2-8H,1H3/p+1.
What are the key properties of 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one?
3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one has a molecular weight of 350.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one is sourced from PubChem (CID 162559204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).