5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one

C13H16ClNO5 — CID 18931278

IUPAC5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C(=O)CCCCCl
InChIInChI=1S/C13H16ClNO5/c1-19-12-8-13(20-2)10(15(17)18)7-9(12)11(16)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyNCDJVCVFRAJGRM-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.20
Rot. Bonds8

About 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one

5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one (PubChem CID 18931278) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
PubChem CID18931278
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C(=O)CCCCCl
InChIInChI=1S/C13H16ClNO5/c1-19-12-8-13(20-2)10(15(17)18)7-9(12)11(16)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyNCDJVCVFRAJGRM-UHFFFAOYSA-N
XLogP3.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
CID 175047277
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide
CID 18931390
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one?
The IUPAC name of 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one (CID 18931278) is 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one is COc1cc(OC)c([N+](=O)[O-])cc1C(=O)CCCCCl.
What is the InChIKey of 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one?
The InChIKey is NCDJVCVFRAJGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-19-12-8-13(20-2)10(15(17)18)7-9(12)11(16)5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one?
5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one has a molecular weight of 301.73 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one is sourced from PubChem (CID 18931278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).