2-(3-methylbutoxy)-3-nitrobenzoic acid

C12H15NO5 — CID 113355002

IUPAC2-(3-methylbutoxy)-3-nitrobenzoic acid
SMILESCC(C)CCOc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-8(2)6-7-18-11-9(12(14)15)4-3-5-10(11)13(16)17/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyTZBVXLWWCAPMTL-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.72
Rot. Bonds6

About 2-(3-methylbutoxy)-3-nitrobenzoic acid

2-(3-methylbutoxy)-3-nitrobenzoic acid (PubChem CID 113355002) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-methylbutoxy)-3-nitrobenzoic acid
PubChem CID113355002
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(3-methylbutoxy)-3-nitrobenzoic acid
SMILESCC(C)CCOc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-8(2)6-7-18-11-9(12(14)15)4-3-5-10(11)13(16)17/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyTZBVXLWWCAPMTL-UHFFFAOYSA-N
XLogP2.72
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze 2-(3-methylbutoxy)-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate
CID 153353072
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484674

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-3-nitrobenzoic acid?
The IUPAC name of 2-(3-methylbutoxy)-3-nitrobenzoic acid (CID 113355002) is 2-(3-methylbutoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-methylbutoxy)-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-methylbutoxy)-3-nitrobenzoic acid is CC(C)CCOc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methylbutoxy)-3-nitrobenzoic acid?
The InChIKey is TZBVXLWWCAPMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(2)6-7-18-11-9(12(14)15)4-3-5-10(11)13(16)17/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-methylbutoxy)-3-nitrobenzoic acid?
2-(3-methylbutoxy)-3-nitrobenzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 113355002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).