5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid

C13H15NO7 — CID 63937650

IUPAC5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OC1CCOCC1
InChIInChI=1S/C13H15NO7/c1-19-11-6-9(13(15)16)10(14(17)18)7-12(11)21-8-2-4-20-5-3-8/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyHPOLJPMAICISTG-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.86
Rot. Bonds5

About 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid

5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid (PubChem CID 63937650) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
PubChem CID63937650
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OC1CCOCC1
InChIInChI=1S/C13H15NO7/c1-19-11-6-9(13(15)16)10(14(17)18)7-12(11)21-8-2-4-20-5-3-8/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyHPOLJPMAICISTG-UHFFFAOYSA-N
XLogP1.86
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
CID 156673633
CID 156673633
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid (CID 63937650) is 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC1CCOCC1.
What is the InChIKey of 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid?
The InChIKey is HPOLJPMAICISTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-19-11-6-9(13(15)16)10(14(17)18)7-12(11)21-8-2-4-20-5-3-8/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid?
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid has a molecular weight of 297.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 63937650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).