5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride

C12H15ClN4O3 — CID 71635901

IUPAC5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(NC3CCNCC3)nc2c1
InChIInChI=1S/C12H14N4O3.ClH/c17-16(18)9-1-2-11-10(7-9)15-12(19-11)14-8-3-5-13-6-4-8;/h1-2,7-8,13H,3-6H2,(H,14,15);1H
InChIKeyVTZRDKHMFDQSBW-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.32
Rot. Bonds3

About 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride

5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride (PubChem CID 71635901) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
PubChem CID71635901
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(NC3CCNCC3)nc2c1
InChIInChI=1S/C12H14N4O3.ClH/c17-16(18)9-1-2-11-10(7-9)15-12(19-11)14-8-3-5-13-6-4-8;/h1-2,7-8,13H,3-6H2,(H,14,15);1H
InChIKeyVTZRDKHMFDQSBW-UHFFFAOYSA-N
XLogP2.32
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Related Compounds

5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
CID 71636108
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
5-nitro-2-[(3S)-pyrrolidin-3-yl]oxy-1,3-benzoxazole;hydrochloride
CID 71635918
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635922
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
CID 79882076

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride?
The IUPAC name of 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride (CID 71635901) is 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride.
What is the SMILES notation for 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride?
The canonical SMILES for 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2oc(NC3CCNCC3)nc2c1.
What is the InChIKey of 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride?
The InChIKey is VTZRDKHMFDQSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.ClH/c17-16(18)9-1-2-11-10(7-9)15-12(19-11)14-8-3-5-13-6-4-8;/h1-2,7-8,13H,3-6H2,(H,14,15);1H.
What are the key properties of 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride?
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride has a molecular weight of 298.73 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride is sourced from PubChem (CID 71635901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).