4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid

C11H12N2O6 — CID 90811653

IUPAC4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
SMILESNc1cc(OC2CCOC2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c12-8-4-10(19-6-1-2-18-5-6)7(11(14)15)3-9(8)13(16)17/h3-4,6H,1-2,5,12H2,(H,14,15)
InChIKeyLXRVNGSGEYRFOQ-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.04
Rot. Bonds4

About 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid

4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid (PubChem CID 90811653) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
PubChem CID90811653
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
SMILESNc1cc(OC2CCOC2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c12-8-4-10(19-6-1-2-18-5-6)7(11(14)15)3-9(8)13(16)17/h3-4,6H,1-2,5,12H2,(H,14,15)
InChIKeyLXRVNGSGEYRFOQ-UHFFFAOYSA-N
XLogP1.04
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid
CID 63558366
2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 171479683
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
CID 102605814
2-amino-3-(oxolan-3-yloxy)benzoic acid
CID 115547271
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
3-amino-2-(oxolan-3-yloxy)benzoic acid
CID 84688179
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid (CID 90811653) is 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid is Nc1cc(OC2CCOC2)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid?
The InChIKey is LXRVNGSGEYRFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c12-8-4-10(19-6-1-2-18-5-6)7(11(14)15)3-9(8)13(16)17/h3-4,6H,1-2,5,12H2,(H,14,15).
What are the key properties of 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid?
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 90811653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).