1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one

C15H20N2O4 — CID 81145471

IUPAC1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCOc1cc(CN2CCCC2CC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11(18)6-13-4-3-5-16(13)10-12-7-14(17(19)20)9-15(8-12)21-2/h7-9,13H,3-6,10H2,1-2H3
InChIKeyIFTUIJBXYFCLLA-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.55
Rot. Bonds6

About 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 81145471) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID81145471
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCOc1cc(CN2CCCC2CC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11(18)6-13-4-3-5-16(13)10-12-7-14(17(19)20)9-15(8-12)21-2/h7-9,13H,3-6,10H2,1-2H3
InChIKeyIFTUIJBXYFCLLA-UHFFFAOYSA-N
XLogP2.55
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79546159
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
CID 81154820
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one (CID 81145471) is 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one is COc1cc(CN2CCCC2CC(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is IFTUIJBXYFCLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)6-13-4-3-5-16(13)10-12-7-14(17(19)20)9-15(8-12)21-2/h7-9,13H,3-6,10H2,1-2H3.
What are the key properties of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 81145471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).