3-ethoxy-5-nitro-2-propoxybenzoic acid

C12H15NO6 — CID 100583944

IUPAC3-ethoxy-5-nitro-2-propoxybenzoic acid
SMILESCCCOc1c(OCC)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-3-5-19-11-9(12(14)15)6-8(13(16)17)7-10(11)18-4-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyONAGEUXELQQSLO-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.48
Rot. Bonds7

About 3-ethoxy-5-nitro-2-propoxybenzoic acid

3-ethoxy-5-nitro-2-propoxybenzoic acid (PubChem CID 100583944) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-ethoxy-5-nitro-2-propoxybenzoic acid.

Molecular Properties

Compound Name3-ethoxy-5-nitro-2-propoxybenzoic acid
PubChem CID100583944
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-ethoxy-5-nitro-2-propoxybenzoic acid
SMILESCCCOc1c(OCC)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-3-5-19-11-9(12(14)15)6-8(13(16)17)7-10(11)18-4-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyONAGEUXELQQSLO-UHFFFAOYSA-N
XLogP2.48
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
4-nitro-2,6-dipropoxyaniline
CID 54333696
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
2-methoxy-3,5-dinitrobenzoic acid
CID 606681

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-nitro-2-propoxybenzoic acid?
The IUPAC name of 3-ethoxy-5-nitro-2-propoxybenzoic acid (CID 100583944) is 3-ethoxy-5-nitro-2-propoxybenzoic acid.
What is the SMILES notation for 3-ethoxy-5-nitro-2-propoxybenzoic acid?
The canonical SMILES for 3-ethoxy-5-nitro-2-propoxybenzoic acid is CCCOc1c(OCC)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-nitro-2-propoxybenzoic acid?
The InChIKey is ONAGEUXELQQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-5-19-11-9(12(14)15)6-8(13(16)17)7-10(11)18-4-2/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-ethoxy-5-nitro-2-propoxybenzoic acid?
3-ethoxy-5-nitro-2-propoxybenzoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-nitro-2-propoxybenzoic acid is sourced from PubChem (CID 100583944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).