1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride

C12H15ClN2O4 — CID 56773501

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCCC1=O.Cl
InChIInChI=1S/C12H14N2O4.ClH/c1-18-11-5-4-10(14(16)17)7-9(11)8-13-6-2-3-12(13)15;/h4-5,7H,2-3,6,8H2,1H3;1H
InChIKeyGXZNHTAKRNTDOR-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.15
Rot. Bonds4

About 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride

1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride (PubChem CID 56773501) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
PubChem CID56773501
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCCC1=O.Cl
InChIInChI=1S/C12H14N2O4.ClH/c1-18-11-5-4-10(14(16)17)7-9(11)8-13-6-2-3-12(13)15;/h4-5,7H,2-3,6,8H2,1H3;1H
InChIKeyGXZNHTAKRNTDOR-UHFFFAOYSA-N
XLogP2.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.15
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

1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 62018410
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4256667
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119921238
N-[(2-methoxy-5-nitrophenyl)methyl]piperidin-1-amine
CID 83013548
1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one
CID 75501182

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride (CID 56773501) is 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride is COc1ccc([N+](=O)[O-])cc1CN1CCCC1=O.Cl.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is GXZNHTAKRNTDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4.ClH/c1-18-11-5-4-10(14(16)17)7-9(11)8-13-6-2-3-12(13)15;/h4-5,7H,2-3,6,8H2,1H3;1H.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride?
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 286.71 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 56773501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).