2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea

C9H12N6O2 — CID 83116182

IUPAC2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
SMILESNC(=O)NCCNc1ccc(N)c2nonc12
InChIInChI=1S/C9H12N6O2/c10-5-1-2-6(8-7(5)14-17-15-8)12-3-4-13-9(11)16/h1-2,12H,3-4,10H2,(H3,11,13,16)
InChIKeyLEJYEMANTQRJIL-UHFFFAOYSA-N
MW236.24 g/mol
LogP-0.11
Rot. Bonds4

About 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea

2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea (PubChem CID 83116182) has the molecular formula C9H12N6O2 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
PubChem CID83116182
Molecular FormulaC9H12N6O2
Molecular Weight236.24 g/mol
Exact Mass236.10
IUPAC Name2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
SMILESNC(=O)NCCNc1ccc(N)c2nonc12
InChIInChI=1S/C9H12N6O2/c10-5-1-2-6(8-7(5)14-17-15-8)12-3-4-13-9(11)16/h1-2,12H,3-4,10H2,(H3,11,13,16)
InChIKeyLEJYEMANTQRJIL-UHFFFAOYSA-N
XLogP-0.11
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea?
The IUPAC name of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea (CID 83116182) is 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea.
What is the SMILES notation for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea?
The canonical SMILES for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea is NC(=O)NCCNc1ccc(N)c2nonc12.
What is the InChIKey of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea?
The InChIKey is LEJYEMANTQRJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c10-5-1-2-6(8-7(5)14-17-15-8)12-3-4-13-9(11)16/h1-2,12H,3-4,10H2,(H3,11,13,16).
What are the key properties of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea?
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea has a molecular weight of 236.24 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea is sourced from PubChem (CID 83116182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).