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

C14H19NO4 — CID 81155215

IUPAC3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
SMILESCOc1cc(CC(C(C)=O)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-9(2)14(10(3)16)7-11-5-12(15(17)18)8-13(6-11)19-4/h5-6,8-9,14H,7H2,1-4H3
InChIKeyHHXAOVVCUYYIAS-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.01
Rot. Bonds6

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

3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one (PubChem CID 81155215) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
PubChem CID81155215
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
SMILESCOc1cc(CC(C(C)=O)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-9(2)14(10(3)16)7-11-5-12(15(17)18)8-13(6-11)19-4/h5-6,8-9,14H,7H2,1-4H3
InChIKeyHHXAOVVCUYYIAS-UHFFFAOYSA-N
XLogP3.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
N-ethyl-1-(3-methoxy-5-nitrophenyl)-2-methylpentan-3-amine
CID 81154436
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one (CID 81155215) is 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one is COc1cc(CC(C(C)=O)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one?
The InChIKey is HHXAOVVCUYYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)14(10(3)16)7-11-5-12(15(17)18)8-13(6-11)19-4/h5-6,8-9,14H,7H2,1-4H3.
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one?
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one has a molecular weight of 265.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one is sourced from PubChem (CID 81155215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).