8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine

C14H16N4O3 — CID 79882135

IUPAC8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2c1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H16N4O3/c15-8-6-9-4-5-10(7-8)17(9)14-16-13-11(18(19)20)2-1-3-12(13)21-14/h1-3,8-10H,4-7,15H2
InChIKeyHKNRMDXZKXEIJC-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.19
Rot. Bonds2

About 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine

8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 79882135) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID79882135
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2c1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H16N4O3/c15-8-6-9-4-5-10(7-8)17(9)14-16-13-11(18(19)20)2-1-3-12(13)21-14/h1-3,8-10H,4-7,15H2
InChIKeyHKNRMDXZKXEIJC-UHFFFAOYSA-N
XLogP2.19
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.19
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 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine (CID 79882135) is 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2c1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is HKNRMDXZKXEIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-8-6-9-4-5-10(7-8)17(9)14-16-13-11(18(19)20)2-1-3-12(13)21-14/h1-3,8-10H,4-7,15H2.
What are the key properties of 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine?
8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 288.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 79882135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).