2-butoxy-5-nitrobenzoic acid

C11H13NO5 — CID 2992256

IUPAC2-butoxy-5-nitrobenzoic acid
SMILESCCCCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyWBSCBTJMYWQFTH-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.47
Rot. Bonds6

About 2-butoxy-5-nitrobenzoic acid

2-butoxy-5-nitrobenzoic acid (PubChem CID 2992256) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-butoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-butoxy-5-nitrobenzoic acid
PubChem CID2992256
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-butoxy-5-nitrobenzoic acid
SMILESCCCCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyWBSCBTJMYWQFTH-UHFFFAOYSA-N
XLogP2.47
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-nitrobenzoic acid?
The IUPAC name of 2-butoxy-5-nitrobenzoic acid (CID 2992256) is 2-butoxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-butoxy-5-nitrobenzoic acid?
The canonical SMILES for 2-butoxy-5-nitrobenzoic acid is CCCCOc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-butoxy-5-nitrobenzoic acid?
The InChIKey is WBSCBTJMYWQFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 2-butoxy-5-nitrobenzoic acid?
2-butoxy-5-nitrobenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-nitrobenzoic acid is sourced from PubChem (CID 2992256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).