2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid

C13H15NO5S — CID 83174589

IUPAC2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCCS1
InChIInChI=1S/C13H15NO5S/c1-19-11-4-3-10(14(17)18)7-9(11)8-13(12(15)16)5-2-6-20-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyLQQWASDNWCIZIR-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.50
Rot. Bonds5

About 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid

2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid (PubChem CID 83174589) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
PubChem CID83174589
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCCS1
InChIInChI=1S/C13H15NO5S/c1-19-11-4-3-10(14(17)18)7-9(11)8-13(12(15)16)5-2-6-20-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyLQQWASDNWCIZIR-UHFFFAOYSA-N
XLogP2.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 63129673
3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140525
(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone
CID 104783517
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-[(2-methoxy-5-nitrophenyl)methyl]-3-methylcyclohexan-1-amine
CID 65421156
[3-[(2-methoxy-5-nitrophenyl)methyl]oxolan-3-yl]methanamine
CID 65393020
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
2-[(2,5-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174492
N-[1-[1-[(2-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797970
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid (CID 83174589) is 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid is COc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid?
The InChIKey is LQQWASDNWCIZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-19-11-4-3-10(14(17)18)7-9(11)8-13(12(15)16)5-2-6-20-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid?
2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83174589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).