propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate

C7H7F3N2O4 — CID 174943641

IUPACpropan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
SMILESCC(C)OC(=O)C(C#N)([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H7F3N2O4/c1-4(2)16-5(13)6(3-11,12(14)15)7(8,9)10/h4H,1-2H3
InChIKeyBMONBHHHDJWVDV-UHFFFAOYSA-N
MW240.14 g/mol
LogP1.04
Rot. Bonds3

About propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate

propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate (PubChem CID 174943641) has the molecular formula C7H7F3N2O4 and a molecular weight of 240.14 g/mol. Its IUPAC name is propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
PubChem CID174943641
Molecular FormulaC7H7F3N2O4
Molecular Weight240.14 g/mol
Exact Mass240.04
IUPAC Namepropan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
SMILESCC(C)OC(=O)C(C#N)([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H7F3N2O4/c1-4(2)16-5(13)6(3-11,12(14)15)7(8,9)10/h4H,1-2H3
InChIKeyBMONBHHHDJWVDV-UHFFFAOYSA-N
XLogP1.04
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate?
The IUPAC name of propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate (CID 174943641) is propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate.
What is the SMILES notation for propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate?
The canonical SMILES for propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate is CC(C)OC(=O)C(C#N)([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate?
The InChIKey is BMONBHHHDJWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O4/c1-4(2)16-5(13)6(3-11,12(14)15)7(8,9)10/h4H,1-2H3.
What are the key properties of propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate?
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate has a molecular weight of 240.14 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate is sourced from PubChem (CID 174943641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).