5-nitropentan-2-one;triphenylphosphane;hydrobromide

C23H25BrNO3P — CID 173323779

IUPAC5-nitropentan-2-one;triphenylphosphane;hydrobromide
SMILESBr.CC(=O)CCC[N+](=O)[O-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H9NO3.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(7)3-2-4-6(8)9;/h1-15H;2-4H2,1H3;1H
InChIKeyHNBSRFNIRTUFTB-UHFFFAOYSA-N
MW474.34 g/mol
LogP4.66
Rot. Bonds7

About 5-nitropentan-2-one;triphenylphosphane;hydrobromide

5-nitropentan-2-one;triphenylphosphane;hydrobromide (PubChem CID 173323779) has the molecular formula C23H25BrNO3P and a molecular weight of 474.34 g/mol. Its IUPAC name is 5-nitropentan-2-one;triphenylphosphane;hydrobromide.

Molecular Properties

Compound Name5-nitropentan-2-one;triphenylphosphane;hydrobromide
PubChem CID173323779
Molecular FormulaC23H25BrNO3P
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name5-nitropentan-2-one;triphenylphosphane;hydrobromide
SMILESBr.CC(=O)CCC[N+](=O)[O-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H9NO3.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(7)3-2-4-6(8)9;/h1-15H;2-4H2,1H3;1H
InChIKeyHNBSRFNIRTUFTB-UHFFFAOYSA-N
XLogP4.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitropentan-2-one;triphenylphosphane;hydrobromide?
The IUPAC name of 5-nitropentan-2-one;triphenylphosphane;hydrobromide (CID 173323779) is 5-nitropentan-2-one;triphenylphosphane;hydrobromide.
What is the SMILES notation for 5-nitropentan-2-one;triphenylphosphane;hydrobromide?
The canonical SMILES for 5-nitropentan-2-one;triphenylphosphane;hydrobromide is Br.CC(=O)CCC[N+](=O)[O-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-nitropentan-2-one;triphenylphosphane;hydrobromide?
The InChIKey is HNBSRFNIRTUFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H9NO3.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(7)3-2-4-6(8)9;/h1-15H;2-4H2,1H3;1H.
What are the key properties of 5-nitropentan-2-one;triphenylphosphane;hydrobromide?
5-nitropentan-2-one;triphenylphosphane;hydrobromide has a molecular weight of 474.34 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropentan-2-one;triphenylphosphane;hydrobromide is sourced from PubChem (CID 173323779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).