3-methyl-5-nitro-2-propoxybenzoic acid

C11H13NO5 — CID 100583197

IUPAC3-methyl-5-nitro-2-propoxybenzoic acid
SMILESCCCOc1c(C)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-3-4-17-10-7(2)5-8(12(15)16)6-9(10)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyKFMYTAOOVDEYRJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.39
Rot. Bonds5

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

3-methyl-5-nitro-2-propoxybenzoic acid (PubChem CID 100583197) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-propoxybenzoic acid.

Molecular Properties

Compound Name3-methyl-5-nitro-2-propoxybenzoic acid
PubChem CID100583197
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-methyl-5-nitro-2-propoxybenzoic acid
SMILESCCCOc1c(C)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-3-4-17-10-7(2)5-8(12(15)16)6-9(10)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyKFMYTAOOVDEYRJ-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
CID 158548849

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-2-propoxybenzoic acid?
The IUPAC name of 3-methyl-5-nitro-2-propoxybenzoic acid (CID 100583197) is 3-methyl-5-nitro-2-propoxybenzoic acid.
What is the SMILES notation for 3-methyl-5-nitro-2-propoxybenzoic acid?
The canonical SMILES for 3-methyl-5-nitro-2-propoxybenzoic acid is CCCOc1c(C)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-methyl-5-nitro-2-propoxybenzoic acid?
The InChIKey is KFMYTAOOVDEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-4-17-10-7(2)5-8(12(15)16)6-9(10)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-5-nitro-2-propoxybenzoic acid?
3-methyl-5-nitro-2-propoxybenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-propoxybenzoic acid is sourced from PubChem (CID 100583197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).