5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride

C11H12ClN3O4 — CID 71635922

IUPAC5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(OC3CCNC3)nc2c1
InChIInChI=1S/C11H11N3O4.ClH/c15-14(16)7-1-2-10-9(5-7)13-11(18-10)17-8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H
InChIKeyUQJWSZXORJJKTR-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.90
Rot. Bonds3

About 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride

5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride (PubChem CID 71635922) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride.

Molecular Properties

Compound Name5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
PubChem CID71635922
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(OC3CCNC3)nc2c1
InChIInChI=1S/C11H11N3O4.ClH/c15-14(16)7-1-2-10-9(5-7)13-11(18-10)17-8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H
InChIKeyUQJWSZXORJJKTR-UHFFFAOYSA-N
XLogP1.90
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.90
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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Related Compounds

5-nitro-2-[(3S)-pyrrolidin-3-yl]oxy-1,3-benzoxazole;hydrochloride
CID 71635918
5-nitro-2-piperidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635920
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
CID 71636108
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
CID 71636136
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole
CID 97177921
5-nitro-2-(2-piperidin-2-ylethoxy)-1,3-benzoxazole;hydrochloride
CID 71635936

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride?
The IUPAC name of 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride (CID 71635922) is 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride.
What is the SMILES notation for 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride?
The canonical SMILES for 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2oc(OC3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride?
The InChIKey is UQJWSZXORJJKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4.ClH/c15-14(16)7-1-2-10-9(5-7)13-11(18-10)17-8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H.
What are the key properties of 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride?
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride has a molecular weight of 285.69 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride is sourced from PubChem (CID 71635922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).