5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one

C13H16ClNO4 — CID 103344130

IUPAC5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
SMILESCOc1ccc(CC(CCCl)C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO4/c1-9(16)11(5-6-14)7-10-3-4-13(19-2)12(8-10)15(17)18/h3-4,8,11H,5-7H2,1-2H3
InChIKeyHQDUVOLOUHVLHM-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.98
Rot. Bonds7

About 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one

5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one (PubChem CID 103344130) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
PubChem CID103344130
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
SMILESCOc1ccc(CC(CCCl)C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO4/c1-9(16)11(5-6-14)7-10-3-4-13(19-2)12(8-10)15(17)18/h3-4,8,11H,5-7H2,1-2H3
InChIKeyHQDUVOLOUHVLHM-UHFFFAOYSA-N
XLogP2.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
CID 103344135
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one (CID 103344130) is 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one is COc1ccc(CC(CCCl)C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one?
The InChIKey is HQDUVOLOUHVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(16)11(5-6-14)7-10-3-4-13(19-2)12(8-10)15(17)18/h3-4,8,11H,5-7H2,1-2H3.
What are the key properties of 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one?
5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one has a molecular weight of 285.73 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one is sourced from PubChem (CID 103344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).