6-[(4-nitrobenzoyl)amino]hexanoic acid

C13H16N2O5 — CID 3774115

IUPAC6-[(4-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c16-12(17)4-2-1-3-9-14-13(18)10-5-7-11(8-6-10)15(19)20/h5-8H,1-4,9H2,(H,14,18)(H,16,17)
InChIKeyQJUKPUCOWZIKDA-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.97
Rot. Bonds8

About 6-[(4-nitrobenzoyl)amino]hexanoic acid

6-[(4-nitrobenzoyl)amino]hexanoic acid (PubChem CID 3774115) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-[(4-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-nitrobenzoyl)amino]hexanoic acid
PubChem CID3774115
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name6-[(4-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c16-12(17)4-2-1-3-9-14-13(18)10-5-7-11(8-6-10)15(19)20/h5-8H,1-4,9H2,(H,14,18)(H,16,17)
InChIKeyQJUKPUCOWZIKDA-UHFFFAOYSA-N
XLogP1.97
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-nitrobenzoyl)amino]hexanoic acid (CID 3774115) is 6-[(4-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-nitrobenzoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[(4-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is QJUKPUCOWZIKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-12(17)4-2-1-3-9-14-13(18)10-5-7-11(8-6-10)15(19)20/h5-8H,1-4,9H2,(H,14,18)(H,16,17).
What are the key properties of 6-[(4-nitrobenzoyl)amino]hexanoic acid?
6-[(4-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 3774115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).