5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one

C12H13Cl2NO3 — CID 103344135

IUPAC5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl2NO3/c1-8(16)9(4-5-13)6-10-7-11(14)2-3-12(10)15(17)18/h2-3,7,9H,4-6H2,1H3
InChIKeyVKWUQISLNGNIFI-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.62
Rot. Bonds6

About 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one

5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one (PubChem CID 103344135) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
PubChem CID103344135
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl2NO3/c1-8(16)9(4-5-13)6-10-7-11(14)2-3-12(10)15(17)18/h2-3,7,9H,4-6H2,1H3
InChIKeyVKWUQISLNGNIFI-UHFFFAOYSA-N
XLogP3.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
CID 103344130
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one (CID 103344135) is 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one is CC(=O)C(CCCl)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one?
The InChIKey is VKWUQISLNGNIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-8(16)9(4-5-13)6-10-7-11(14)2-3-12(10)15(17)18/h2-3,7,9H,4-6H2,1H3.
What are the key properties of 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one?
5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one has a molecular weight of 290.15 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one is sourced from PubChem (CID 103344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).