3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid

C13H18N2O6 — CID 83005286

IUPAC3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-4-8(5-13(16)17)14-9-6-11(20-2)12(21-3)7-10(9)15(18)19/h6-8,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyIZTUDXSZIQCMLN-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.28
Rot. Bonds8

About 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid

3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid (PubChem CID 83005286) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
PubChem CID83005286
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-4-8(5-13(16)17)14-9-6-11(20-2)12(21-3)7-10(9)15(18)19/h6-8,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyIZTUDXSZIQCMLN-UHFFFAOYSA-N
XLogP2.28
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
CID 83008002
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
CID 110445111
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
CID 110839097
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
CID 83007872

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid?
The IUPAC name of 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid (CID 83005286) is 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid is CCC(CC(=O)O)Nc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid?
The InChIKey is IZTUDXSZIQCMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-4-8(5-13(16)17)14-9-6-11(20-2)12(21-3)7-10(9)15(18)19/h6-8,14H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid?
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid is sourced from PubChem (CID 83005286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).