2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid

C13H15NO6 — CID 103134540

IUPAC2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
SMILESCC1CCC(COc2ccc([N+](=O)[O-])cc2C(=O)O)O1
InChIInChI=1S/C13H15NO6/c1-8-2-4-10(20-8)7-19-12-5-3-9(14(17)18)6-11(12)13(15)16/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)
InChIKeyLZLYMZPMZXBYOV-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.24
Rot. Bonds5

About 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid

2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid (PubChem CID 103134540) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
PubChem CID103134540
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
SMILESCC1CCC(COc2ccc([N+](=O)[O-])cc2C(=O)O)O1
InChIInChI=1S/C13H15NO6/c1-8-2-4-10(20-8)7-19-12-5-3-9(14(17)18)6-11(12)13(15)16/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)
InChIKeyLZLYMZPMZXBYOV-UHFFFAOYSA-N
XLogP2.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.24
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-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
CID 62628474
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-1-one
CID 103134352

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid?
The IUPAC name of 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid (CID 103134540) is 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid is CC1CCC(COc2ccc([N+](=O)[O-])cc2C(=O)O)O1.
What is the InChIKey of 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid?
The InChIKey is LZLYMZPMZXBYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8-2-4-10(20-8)7-19-12-5-3-9(14(17)18)6-11(12)13(15)16/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid?
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid is sourced from PubChem (CID 103134540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).