1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one

C15H14F2N2O4 — CID 15841006

IUPAC1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H14F2N2O4/c16-8-15(9-17)7-12(18-5-1-2-14(18)20)11-6-10(19(21)22)3-4-13(11)23-15/h3-4,6-7H,1-2,5,8-9H2
InChIKeySEMPDKKMBUXMJC-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.63
Rot. Bonds4

About 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one

1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one (PubChem CID 15841006) has the molecular formula C15H14F2N2O4 and a molecular weight of 324.28 g/mol. Its IUPAC name is 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one
PubChem CID15841006
Molecular FormulaC15H14F2N2O4
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H14F2N2O4/c16-8-15(9-17)7-12(18-5-1-2-14(18)20)11-6-10(19(21)22)3-4-13(11)23-15/h3-4,6-7H,1-2,5,8-9H2
InChIKeySEMPDKKMBUXMJC-UHFFFAOYSA-N
XLogP2.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.63
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 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one (CID 15841006) is 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one is O=C1CCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is SEMPDKKMBUXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4/c16-8-15(9-17)7-12(18-5-1-2-14(18)20)11-6-10(19(21)22)3-4-13(11)23-15/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one?
1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 324.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 15841006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).