(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one

C11H8F3NO4 — CID 138753170

IUPAC(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@@H](C(F)(F)F)O2
InChIInChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1
InChIKeyKKSLSIQCLLMHCM-QMMMGPOBSA-N
MW275.18 g/mol
LogP2.80
Rot. Bonds1

About (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one

(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one (PubChem CID 138753170) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
PubChem CID138753170
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@@H](C(F)(F)F)O2
InChIInChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1
InChIKeyKKSLSIQCLLMHCM-QMMMGPOBSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one (CID 138753170) is (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one is Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one?
The InChIKey is KKSLSIQCLLMHCM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one?
(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one has a molecular weight of 275.18 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 138753170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).