5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid

C13H15NO7 — CID 61313828

IUPAC5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCC1CCOC1
InChIInChI=1S/C13H15NO7/c1-19-11-4-9(13(15)16)10(14(17)18)5-12(11)21-7-8-2-3-20-6-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyANPNQXQKAVFHQF-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.72
Rot. Bonds6

About 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid

5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid (PubChem CID 61313828) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
PubChem CID61313828
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCC1CCOC1
InChIInChI=1S/C13H15NO7/c1-19-11-4-9(13(15)16)10(14(17)18)5-12(11)21-7-8-2-3-20-6-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyANPNQXQKAVFHQF-UHFFFAOYSA-N
XLogP1.72
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.72
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

5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid?
The IUPAC name of 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid (CID 61313828) is 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid?
The canonical SMILES for 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCC1CCOC1.
What is the InChIKey of 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid?
The InChIKey is ANPNQXQKAVFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-19-11-4-9(13(15)16)10(14(17)18)5-12(11)21-7-8-2-3-20-6-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid?
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid has a molecular weight of 297.26 g/mol, XLogP of 1.72, 6 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-(oxolan-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 61313828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).