5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine

C11H11N3O4 — CID 80712823

IUPAC5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NC3CCOC3)nc2c1
InChIInChI=1S/C11H11N3O4/c15-14(16)8-1-2-10-9(5-8)13-11(18-10)12-7-3-4-17-6-7/h1-2,5,7H,3-4,6H2,(H,12,13)
InChIKeyUBRFOTPIIAVFQU-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.94
Rot. Bonds3

About 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine

5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine (PubChem CID 80712823) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
PubChem CID80712823
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NC3CCOC3)nc2c1
InChIInChI=1S/C11H11N3O4/c15-14(16)8-1-2-10-9(5-8)13-11(18-10)12-7-3-4-17-6-7/h1-2,5,7H,3-4,6H2,(H,12,13)
InChIKeyUBRFOTPIIAVFQU-UHFFFAOYSA-N
XLogP1.94
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.94
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

N-methyl-1,3-benzoxazol-2-amine
CID 590605
N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine
CID 948518
N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
CID 2003439
1-(5-Nitro-1,3-benzoxazol-2-yl)guanidine
CID 3129743
4-Methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one
CID 949143
5-Nitro-1,3-benzoxazol-2-amine
CID 46389
2-Benzoxazolamine, N-2-propyn-1-yl-
CID 10583319
N-(2-furylmethyl)-N'-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893290
N-(3-hydroxypropyl)-N'-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 2193932
5-Amino-2-morpholin-4-yl-1,3-benzoxazole
CID 16768943
2-(Piperidin-1-yl)benzo[d]oxazol-5-amine
CID 79884607
N-Acetyl-N'-(5-nitro-benzooxazol-2-yl)-guanidine
CID 16411063

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine (CID 80712823) is 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2oc(NC3CCOC3)nc2c1.
What is the InChIKey of 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine?
The InChIKey is UBRFOTPIIAVFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-14(16)8-1-2-10-9(5-8)13-11(18-10)12-7-3-4-17-6-7/h1-2,5,7H,3-4,6H2,(H,12,13).
What are the key properties of 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine?
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine has a molecular weight of 249.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 80712823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).