3-butan-2-yloxy-2-nitrobenzoic acid

C11H13NO5 — CID 115541024

IUPAC3-butan-2-yloxy-2-nitrobenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-3-7(2)17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyRZXRPZCRVJCSDA-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.47
Rot. Bonds5

About 3-butan-2-yloxy-2-nitrobenzoic acid

3-butan-2-yloxy-2-nitrobenzoic acid (PubChem CID 115541024) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-nitrobenzoic acid
PubChem CID115541024
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-butan-2-yloxy-2-nitrobenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-3-7(2)17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyRZXRPZCRVJCSDA-UHFFFAOYSA-N
XLogP2.47
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate
CID 139715530
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-(3-ethylphenoxy)-2-nitrobenzoic acid
CID 115540994
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
2-butan-2-yloxybenzoyl chloride
CID 134306055
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-nitrobenzoic acid?
The IUPAC name of 3-butan-2-yloxy-2-nitrobenzoic acid (CID 115541024) is 3-butan-2-yloxy-2-nitrobenzoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-nitrobenzoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-nitrobenzoic acid is CCC(C)Oc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-butan-2-yloxy-2-nitrobenzoic acid?
The InChIKey is RZXRPZCRVJCSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-7(2)17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-butan-2-yloxy-2-nitrobenzoic acid?
3-butan-2-yloxy-2-nitrobenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-nitrobenzoic acid is sourced from PubChem (CID 115541024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).