2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid

C12H15NO5 — CID 139678174

IUPAC2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
SMILESCC(C)(C)COc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15NO5/c1-12(2,3)7-18-10-5-4-8(13(16)17)6-9(10)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyWSKPKGFUGQOKES-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.72
Rot. Bonds4

About 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid

2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid (PubChem CID 139678174) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
PubChem CID139678174
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
SMILESCC(C)(C)COc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15NO5/c1-12(2,3)7-18-10-5-4-8(13(16)17)6-9(10)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyWSKPKGFUGQOKES-UHFFFAOYSA-N
XLogP2.72
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.72
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

2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid
CID 43472834
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
CID 63020472
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid (CID 139678174) is 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid is CC(C)(C)COc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid?
The InChIKey is WSKPKGFUGQOKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)7-18-10-5-4-8(13(16)17)6-9(10)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid?
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 139678174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).