4,4,4-trinitro-1-phenylbutan-1-one

C10H9N3O7 — CID 27312

IUPAC4,4,4-trinitro-1-phenylbutan-1-one
SMILESO=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H9N3O7/c14-9(8-4-2-1-3-5-8)6-7-10(11(15)16,12(17)18)13(19)20/h1-5H,6-7H2
InChIKeyDJJWSSZEXBDPHW-UHFFFAOYSA-N
MW283.20 g/mol
LogP1.13
Rot. Bonds7

About 4,4,4-trinitro-1-phenylbutan-1-one

4,4,4-trinitro-1-phenylbutan-1-one (PubChem CID 27312) has the molecular formula C10H9N3O7 and a molecular weight of 283.20 g/mol. Its IUPAC name is 4,4,4-trinitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trinitro-1-phenylbutan-1-one
PubChem CID27312
Molecular FormulaC10H9N3O7
Molecular Weight283.20 g/mol
Exact Mass283.04
IUPAC Name4,4,4-trinitro-1-phenylbutan-1-one
SMILESO=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H9N3O7/c14-9(8-4-2-1-3-5-8)6-7-10(11(15)16,12(17)18)13(19)20/h1-5H,6-7H2
InChIKeyDJJWSSZEXBDPHW-UHFFFAOYSA-N
XLogP1.13
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4,4,4-trinitro-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trinitro-1-phenylbutan-1-one (CID 27312) is 4,4,4-trinitro-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trinitro-1-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trinitro-1-phenylbutan-1-one is O=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4,4,4-trinitro-1-phenylbutan-1-one?
The InChIKey is DJJWSSZEXBDPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O7/c14-9(8-4-2-1-3-5-8)6-7-10(11(15)16,12(17)18)13(19)20/h1-5H,6-7H2.
What are the key properties of 4,4,4-trinitro-1-phenylbutan-1-one?
4,4,4-trinitro-1-phenylbutan-1-one has a molecular weight of 283.20 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trinitro-1-phenylbutan-1-one is sourced from PubChem (CID 27312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).