5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid

C13H16N2O6 — CID 104783294

IUPAC5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCCCCC(=O)O
InChIInChI=1S/C13H16N2O6/c1-21-11-8-9(15(19)20)5-6-10(11)13(18)14-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyQUKJKBQBTOKCLC-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.59
Rot. Bonds8

About 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid

5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid (PubChem CID 104783294) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
PubChem CID104783294
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCCCCC(=O)O
InChIInChI=1S/C13H16N2O6/c1-21-11-8-9(15(19)20)5-6-10(11)13(18)14-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyQUKJKBQBTOKCLC-UHFFFAOYSA-N
XLogP1.59
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.59
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

N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
2-methoxy-4-nitro-N-(3-sulfamoylpropyl)benzamide
CID 104783902
N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
CID 104783659
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
4-[(4-amino-2-methoxybenzoyl)amino]butanoic acid
CID 107207734
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N,2-dimethoxy-4-nitrobenzamide
CID 44632214

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid (CID 104783294) is 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid is COc1cc([N+](=O)[O-])ccc1C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is QUKJKBQBTOKCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-21-11-8-9(15(19)20)5-6-10(11)13(18)14-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid?
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 104783294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).