2-(5-nitro-1,3-benzoxazol-2-yl)guanidine

C8H7N5O3 — CID 3129743

IUPAC2-(5-nitro-1,3-benzoxazol-2-yl)guanidine
SMILESNC(N)=Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12)
InChIKeyNIFGELXGXJWBEK-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.64
Rot. Bonds2

About 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine

2-(5-nitro-1,3-benzoxazol-2-yl)guanidine (PubChem CID 3129743) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine.

Molecular Properties

Compound Name2-(5-nitro-1,3-benzoxazol-2-yl)guanidine
PubChem CID3129743
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name2-(5-nitro-1,3-benzoxazol-2-yl)guanidine
SMILESNC(N)=Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12)
InChIKeyNIFGELXGXJWBEK-UHFFFAOYSA-N
XLogP0.64
TPSA133.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine?
The IUPAC name of 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine (CID 3129743) is 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine.
What is the SMILES notation for 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine?
The canonical SMILES for 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine is NC(N)=Nc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine?
The InChIKey is NIFGELXGXJWBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12).
What are the key properties of 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine?
2-(5-nitro-1,3-benzoxazol-2-yl)guanidine has a molecular weight of 221.18 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-benzoxazol-2-yl)guanidine is sourced from PubChem (CID 3129743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).