1-chloro-1,3-dinitro-1-phenylpropan-2-one

C9H7ClN2O5 — CID 141190264

IUPAC1-chloro-1,3-dinitro-1-phenylpropan-2-one
SMILESO=C(C[N+](=O)[O-])C(Cl)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5/c10-9(12(16)17,8(13)6-11(14)15)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUUEIVGMFFZGYSS-UHFFFAOYSA-N
MW258.62 g/mol
LogP1.20
Rot. Bonds5

About 1-chloro-1,3-dinitro-1-phenylpropan-2-one

1-chloro-1,3-dinitro-1-phenylpropan-2-one (PubChem CID 141190264) has the molecular formula C9H7ClN2O5 and a molecular weight of 258.62 g/mol. Its IUPAC name is 1-chloro-1,3-dinitro-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-chloro-1,3-dinitro-1-phenylpropan-2-one
PubChem CID141190264
Molecular FormulaC9H7ClN2O5
Molecular Weight258.62 g/mol
Exact Mass258.00
IUPAC Name1-chloro-1,3-dinitro-1-phenylpropan-2-one
SMILESO=C(C[N+](=O)[O-])C(Cl)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5/c10-9(12(16)17,8(13)6-11(14)15)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUUEIVGMFFZGYSS-UHFFFAOYSA-N
XLogP1.20
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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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CID 174781178
silver 2,2-dinitro-2-phenylacetate
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CID 18981522
(chloro-nitro-prop-2-ynoxymethyl)benzene
CID 21439188
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
2-nitro-N'-phenylethanimidamide
CID 91150003
2-amino-2-nitro-1,2-diphenylethanone
CID 174848999
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
N,N-dibenzyl-2-nitroacetamide
CID 108814407
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
1-(2-iodophenyl)-2-nitroethanone
CID 130707599

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,3-dinitro-1-phenylpropan-2-one?
The IUPAC name of 1-chloro-1,3-dinitro-1-phenylpropan-2-one (CID 141190264) is 1-chloro-1,3-dinitro-1-phenylpropan-2-one.
What is the SMILES notation for 1-chloro-1,3-dinitro-1-phenylpropan-2-one?
The canonical SMILES for 1-chloro-1,3-dinitro-1-phenylpropan-2-one is O=C(C[N+](=O)[O-])C(Cl)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-1,3-dinitro-1-phenylpropan-2-one?
The InChIKey is UUEIVGMFFZGYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5/c10-9(12(16)17,8(13)6-11(14)15)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1-chloro-1,3-dinitro-1-phenylpropan-2-one?
1-chloro-1,3-dinitro-1-phenylpropan-2-one has a molecular weight of 258.62 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,3-dinitro-1-phenylpropan-2-one is sourced from PubChem (CID 141190264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).