5-(4-methoxy-3-nitroanilino)pentanoic acid

C12H16N2O5 — CID 113385266

IUPAC5-(4-methoxy-3-nitroanilino)pentanoic acid
SMILESCOc1ccc(NCCCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-19-11-6-5-9(8-10(11)14(17)18)13-7-3-2-4-12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyOVQXAFFHLIRGDM-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.27
Rot. Bonds8

About 5-(4-methoxy-3-nitroanilino)pentanoic acid

5-(4-methoxy-3-nitroanilino)pentanoic acid (PubChem CID 113385266) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name5-(4-methoxy-3-nitroanilino)pentanoic acid
PubChem CID113385266
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name5-(4-methoxy-3-nitroanilino)pentanoic acid
SMILESCOc1ccc(NCCCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-19-11-6-5-9(8-10(11)14(17)18)13-7-3-2-4-12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyOVQXAFFHLIRGDM-UHFFFAOYSA-N
XLogP2.27
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-methoxy-3-nitroanilino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 113385251
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
5-(4-nitroanilino)pentanoic acid
CID 28972234
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
6-(4-nitroanilino)hexanoic acid
CID 15992782
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
2-(4-methoxy-3-nitroanilino)propanoic acid
CID 113385258

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-nitroanilino)pentanoic acid?
The IUPAC name of 5-(4-methoxy-3-nitroanilino)pentanoic acid (CID 113385266) is 5-(4-methoxy-3-nitroanilino)pentanoic acid.
What is the SMILES notation for 5-(4-methoxy-3-nitroanilino)pentanoic acid?
The canonical SMILES for 5-(4-methoxy-3-nitroanilino)pentanoic acid is COc1ccc(NCCCCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitroanilino)pentanoic acid?
The InChIKey is OVQXAFFHLIRGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-19-11-6-5-9(8-10(11)14(17)18)13-7-3-2-4-12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-(4-methoxy-3-nitroanilino)pentanoic acid?
5-(4-methoxy-3-nitroanilino)pentanoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitroanilino)pentanoic acid is sourced from PubChem (CID 113385266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).