1-(2,4-dinitrophenyl)propan-1-one

C9H8N2O5 — CID 606980

IUPAC1-(2,4-dinitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5/c1-2-9(12)7-4-3-6(10(13)14)5-8(7)11(15)16/h3-5H,2H2,1H3
InChIKeyABBRPQOHFIQUPF-UHFFFAOYSA-N
MW224.17 g/mol
LogP2.10
Rot. Bonds4

About 1-(2,4-dinitrophenyl)propan-1-one

1-(2,4-dinitrophenyl)propan-1-one (PubChem CID 606980) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)propan-1-one
PubChem CID606980
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name1-(2,4-dinitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5/c1-2-9(12)7-4-3-6(10(13)14)5-8(7)11(15)16/h3-5H,2H2,1H3
InChIKeyABBRPQOHFIQUPF-UHFFFAOYSA-N
XLogP2.10
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 52.10
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

1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
amino 2,4-dinitrobenzoate
CID 171789666
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
chloryl 2,4-dinitrobenzoate
CID 141207140
2-ethyl-4-nitrobenzamide
CID 22004501
4-nitro-2-propylbenzoyl bromide
CID 22920954

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)propan-1-one?
The IUPAC name of 1-(2,4-dinitrophenyl)propan-1-one (CID 606980) is 1-(2,4-dinitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2,4-dinitrophenyl)propan-1-one?
The canonical SMILES for 1-(2,4-dinitrophenyl)propan-1-one is CCC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)propan-1-one?
The InChIKey is ABBRPQOHFIQUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c1-2-9(12)7-4-3-6(10(13)14)5-8(7)11(15)16/h3-5H,2H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)propan-1-one?
1-(2,4-dinitrophenyl)propan-1-one has a molecular weight of 224.17 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)propan-1-one is sourced from PubChem (CID 606980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).