[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine

C13H16N4O3 — CID 71644867

IUPAC[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
SMILESNCC1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)CC1
InChIInChI=1S/C13H16N4O3/c14-8-9-3-5-16(6-4-9)13-15-11-7-10(17(18)19)1-2-12(11)20-13/h1-2,7,9H,3-6,8,14H2
InChIKeyGDYKUCLDZIBZCS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.91
Rot. Bonds3

About [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine

[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine (PubChem CID 71644867) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
PubChem CID71644867
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
SMILESNCC1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)CC1
InChIInChI=1S/C13H16N4O3/c14-8-9-3-5-16(6-4-9)13-15-11-7-10(17(18)19)1-2-12(11)20-13/h1-2,7,9H,3-6,8,14H2
InChIKeyGDYKUCLDZIBZCS-UHFFFAOYSA-N
XLogP1.91
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine?
The IUPAC name of [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine (CID 71644867) is [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine is NCC1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)CC1.
What is the InChIKey of [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine?
The InChIKey is GDYKUCLDZIBZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-8-9-3-5-16(6-4-9)13-15-11-7-10(17(18)19)1-2-12(11)20-13/h1-2,7,9H,3-6,8,14H2.
What are the key properties of [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine?
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 71644867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).