2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one

C16H11F3N2O5 — CID 3322783

IUPAC2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one
SMILESCc1cc2c(c(=O)o1)C(c1ccccc1C(F)(F)F)C([N+](=O)[O-])=C(N)O2
InChIInChI=1S/C16H11F3N2O5/c1-7-6-10-12(15(22)25-7)11(13(21(23)24)14(20)26-10)8-4-2-3-5-9(8)16(17,18)19/h2-6,11H,20H2,1H3
InChIKeyCEPUHMAHUUVDBQ-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.90
Rot. Bonds2

About 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one

2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one (PubChem CID 3322783) has the molecular formula C16H11F3N2O5 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one
PubChem CID3322783
Molecular FormulaC16H11F3N2O5
Molecular Weight368.27 g/mol
Exact Mass368.06
IUPAC Name2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one
SMILESCc1cc2c(c(=O)o1)C(c1ccccc1C(F)(F)F)C([N+](=O)[O-])=C(N)O2
InChIInChI=1S/C16H11F3N2O5/c1-7-6-10-12(15(22)25-7)11(13(21(23)24)14(20)26-10)8-4-2-3-5-9(8)16(17,18)19/h2-6,11H,20H2,1H3
InChIKeyCEPUHMAHUUVDBQ-UHFFFAOYSA-N
XLogP2.90
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one (CID 3322783) is 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one is Cc1cc2c(c(=O)o1)C(c1ccccc1C(F)(F)F)C([N+](=O)[O-])=C(N)O2.
What is the InChIKey of 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one?
The InChIKey is CEPUHMAHUUVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O5/c1-7-6-10-12(15(22)25-7)11(13(21(23)24)14(20)26-10)8-4-2-3-5-9(8)16(17,18)19/h2-6,11H,20H2,1H3.
What are the key properties of 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one?
2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one has a molecular weight of 368.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 3322783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).