3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid

C14H17NO7 — CID 174985908

IUPAC3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid
SMILESCCC(OCc1ccc(OC)c([N+](=O)[O-])c1C(=O)O)C(C)=O
InChIInChI=1S/C14H17NO7/c1-4-10(8(2)16)22-7-9-5-6-11(21-3)13(15(19)20)12(9)14(17)18/h5-6,10H,4,7H2,1-3H3,(H,17,18)
InChIKeyHEPYNIWIYLMGRK-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.19
Rot. Bonds8

About 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid

3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid (PubChem CID 174985908) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid
PubChem CID174985908
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid
SMILESCCC(OCc1ccc(OC)c([N+](=O)[O-])c1C(=O)O)C(C)=O
InChIInChI=1S/C14H17NO7/c1-4-10(8(2)16)22-7-9-5-6-11(21-3)13(15(19)20)12(9)14(17)18/h5-6,10H,4,7H2,1-3H3,(H,17,18)
InChIKeyHEPYNIWIYLMGRK-UHFFFAOYSA-N
XLogP2.19
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-3-nitrophthalic acid
CID 22663212
3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
CID 88684809
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
2-fluoro-6-methoxy-3-(methoxymethyl)benzoic acid
CID 117305010
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
6-ethyl-2-hydroxy-3-methoxybenzoic acid
CID 84666719
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid?
The IUPAC name of 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid (CID 174985908) is 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid?
The canonical SMILES for 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid is CCC(OCc1ccc(OC)c([N+](=O)[O-])c1C(=O)O)C(C)=O.
What is the InChIKey of 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid?
The InChIKey is HEPYNIWIYLMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-4-10(8(2)16)22-7-9-5-6-11(21-3)13(15(19)20)12(9)14(17)18/h5-6,10H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid?
3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid is sourced from PubChem (CID 174985908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).