6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid

C13H15N3O5 — CID 118474550

IUPAC6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccc([N+](=O)[O-])c2conc12
InChIInChI=1S/C13H15N3O5/c17-12(18)4-2-1-3-7-14-10-5-6-11(16(19)20)9-8-21-15-13(9)10/h5-6,8,14H,1-4,7H2,(H,17,18)
InChIKeyVLNSOINZVHFNGK-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.79
Rot. Bonds8

About 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid

6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid (PubChem CID 118474550) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid
PubChem CID118474550
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccc([N+](=O)[O-])c2conc12
InChIInChI=1S/C13H15N3O5/c17-12(18)4-2-1-3-7-14-10-5-6-11(16(19)20)9-8-21-15-13(9)10/h5-6,8,14H,1-4,7H2,(H,17,18)
InChIKeyVLNSOINZVHFNGK-UHFFFAOYSA-N
XLogP2.79
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid?
The IUPAC name of 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid (CID 118474550) is 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid is O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2conc12.
What is the InChIKey of 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid?
The InChIKey is VLNSOINZVHFNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12(18)4-2-1-3-7-14-10-5-6-11(16(19)20)9-8-21-15-13(9)10/h5-6,8,14H,1-4,7H2,(H,17,18).
What are the key properties of 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid?
6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid is sourced from PubChem (CID 118474550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).