5-(4-methoxybutoxy)-2-nitrobenzoic acid

C12H15NO6 — CID 102739582

IUPAC5-(4-methoxybutoxy)-2-nitrobenzoic acid
SMILESCOCCCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H15NO6/c1-18-6-2-3-7-19-9-4-5-11(13(16)17)10(8-9)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyFCPLYSILVGSUAD-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.10
Rot. Bonds8

About 5-(4-methoxybutoxy)-2-nitrobenzoic acid

5-(4-methoxybutoxy)-2-nitrobenzoic acid (PubChem CID 102739582) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-(4-methoxybutoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-methoxybutoxy)-2-nitrobenzoic acid
PubChem CID102739582
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name5-(4-methoxybutoxy)-2-nitrobenzoic acid
SMILESCOCCCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H15NO6/c1-18-6-2-3-7-19-9-4-5-11(13(16)17)10(8-9)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyFCPLYSILVGSUAD-UHFFFAOYSA-N
XLogP2.10
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
5-butoxy-2-nitrobenzamide
CID 70418423
2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
CID 114089673
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
CID 91046691
CID 91046691

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutoxy)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-methoxybutoxy)-2-nitrobenzoic acid (CID 102739582) is 5-(4-methoxybutoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-methoxybutoxy)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-methoxybutoxy)-2-nitrobenzoic acid is COCCCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(4-methoxybutoxy)-2-nitrobenzoic acid?
The InChIKey is FCPLYSILVGSUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-6-2-3-7-19-9-4-5-11(13(16)17)10(8-9)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 5-(4-methoxybutoxy)-2-nitrobenzoic acid?
5-(4-methoxybutoxy)-2-nitrobenzoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 102739582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).