3-ethenoxy-4-methyl-2-nitrobenzoic acid

C10H9NO5 — CID 90081424

IUPAC3-ethenoxy-4-methyl-2-nitrobenzoic acid
SMILESC=COc1c(C)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c1-3-16-9-6(2)4-5-7(10(12)13)8(9)11(14)15/h3-5H,1H2,2H3,(H,12,13)
InChIKeyRLIYBIQZKNGSSB-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.12
Rot. Bonds4

About 3-ethenoxy-4-methyl-2-nitrobenzoic acid

3-ethenoxy-4-methyl-2-nitrobenzoic acid (PubChem CID 90081424) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 3-ethenoxy-4-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-ethenoxy-4-methyl-2-nitrobenzoic acid
PubChem CID90081424
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name3-ethenoxy-4-methyl-2-nitrobenzoic acid
SMILESC=COc1c(C)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c1-3-16-9-6(2)4-5-7(10(12)13)8(9)11(14)15/h3-5H,1H2,2H3,(H,12,13)
InChIKeyRLIYBIQZKNGSSB-UHFFFAOYSA-N
XLogP2.12
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

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CID 142279411
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
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CID 67856301
2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
CID 172685097
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid
CID 131884124
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-4-methyl-2-nitrobenzoic acid?
The IUPAC name of 3-ethenoxy-4-methyl-2-nitrobenzoic acid (CID 90081424) is 3-ethenoxy-4-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-ethenoxy-4-methyl-2-nitrobenzoic acid?
The canonical SMILES for 3-ethenoxy-4-methyl-2-nitrobenzoic acid is C=COc1c(C)ccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-ethenoxy-4-methyl-2-nitrobenzoic acid?
The InChIKey is RLIYBIQZKNGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-3-16-9-6(2)4-5-7(10(12)13)8(9)11(14)15/h3-5H,1H2,2H3,(H,12,13).
What are the key properties of 3-ethenoxy-4-methyl-2-nitrobenzoic acid?
3-ethenoxy-4-methyl-2-nitrobenzoic acid has a molecular weight of 223.18 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-4-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 90081424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).