5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole

C12H13N3O3S — CID 71636136

IUPAC5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(SCC3CCNC3)nc2c1
InChIInChI=1S/C12H13N3O3S/c16-15(17)9-1-2-11-10(5-9)14-12(18-11)19-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyMXOOIHJVNABVGM-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.44
Rot. Bonds4

About 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole

5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole (PubChem CID 71636136) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
PubChem CID71636136
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(SCC3CCNC3)nc2c1
InChIInChI=1S/C12H13N3O3S/c16-15(17)9-1-2-11-10(5-9)14-12(18-11)19-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyMXOOIHJVNABVGM-UHFFFAOYSA-N
XLogP2.44
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.44
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-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
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
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178149
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
CID 71636108
5-nitro-2-piperidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635920

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole (CID 71636136) is 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(SCC3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The InChIKey is MXOOIHJVNABVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)9-1-2-11-10(5-9)14-12(18-11)19-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2.
What are the key properties of 5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole?
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole has a molecular weight of 279.32 g/mol, XLogP of 2.44, 4 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-ylmethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 71636136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).