5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole

C12H13N3O4 — CID 97177921

IUPAC5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(OC[C@H]3CCCN3)nc2c1
InChIInChI=1S/C12H13N3O4/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)18-7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2/t8-/m1/s1
InChIKeyPSAWBOJDCCOOQC-MRVPVSSYSA-N
MW263.25 g/mol
LogP1.87
Rot. Bonds4

About 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole

5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole (PubChem CID 97177921) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole
PubChem CID97177921
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(OC[C@H]3CCCN3)nc2c1
InChIInChI=1S/C12H13N3O4/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)18-7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2/t8-/m1/s1
InChIKeyPSAWBOJDCCOOQC-MRVPVSSYSA-N
XLogP1.87
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.87
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-(2-piperidin-2-ylethoxy)-1,3-benzoxazole;hydrochloride
CID 71635936
2-(pyrrolidin-2-ylmethoxy)-1,3-benzoxazole;hydrochloride
CID 71636950
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
5-nitro-2-piperidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635920
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635922
5-nitro-2-[(3S)-pyrrolidin-3-yl]oxy-1,3-benzoxazole;hydrochloride
CID 71635918
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
6-nitro-N-(pyrrolidin-2-ylmethyl)quinoxalin-2-amine;hydrochloride
CID 71635780
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole (CID 97177921) is 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(OC[C@H]3CCCN3)nc2c1.
What is the InChIKey of 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole?
The InChIKey is PSAWBOJDCCOOQC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)18-7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2/t8-/m1/s1.
What are the key properties of 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole?
5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole has a molecular weight of 263.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole is sourced from PubChem (CID 97177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).