5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid

C13H18N2O5 — CID 104683135

IUPAC5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(NCCCC(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-9(13(16)17)4-3-7-14-11-8-10(20-2)5-6-12(11)15(18)19/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyGZTVZJARMZBVIS-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.52
Rot. Bonds8

About 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid

5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid (PubChem CID 104683135) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
PubChem CID104683135
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(NCCCC(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-9(13(16)17)4-3-7-14-11-8-10(20-2)5-6-12(11)15(18)19/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyGZTVZJARMZBVIS-UHFFFAOYSA-N
XLogP2.52
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid?
The IUPAC name of 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid (CID 104683135) is 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid?
The canonical SMILES for 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid is COc1ccc([N+](=O)[O-])c(NCCCC(C)C(=O)O)c1.
What is the InChIKey of 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid?
The InChIKey is GZTVZJARMZBVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(13(16)17)4-3-7-14-11-8-10(20-2)5-6-12(11)15(18)19/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid?
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid is sourced from PubChem (CID 104683135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).