2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid

C12H15NO6 — CID 70050014

IUPAC2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
SMILESCOc1ccc(C(CC[N+](=O)[O-])C(=O)O)cc1OC
InChIInChI=1S/C12H15NO6/c1-18-10-4-3-8(7-11(10)19-2)9(12(14)15)5-6-13(16)17/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)
InChIKeyWLLZTBQMOFQGQX-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.54
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid

2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid (PubChem CID 70050014) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
PubChem CID70050014
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
SMILESCOc1ccc(C(CC[N+](=O)[O-])C(=O)O)cc1OC
InChIInChI=1S/C12H15NO6/c1-18-10-4-3-8(7-11(10)19-2)9(12(14)15)5-6-13(16)17/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)
InChIKeyWLLZTBQMOFQGQX-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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

(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid
CID 19042101
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate
CID 6954648
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 112509040
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid (CID 70050014) is 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid is COc1ccc(C(CC[N+](=O)[O-])C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid?
The InChIKey is WLLZTBQMOFQGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-10-4-3-8(7-11(10)19-2)9(12(14)15)5-6-13(16)17/h3-4,7,9H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid?
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid is sourced from PubChem (CID 70050014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).