1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea

C17H16N6O5 — CID 2955071

IUPAC1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C17H16N6O5/c24-17(18-11-1-3-12(4-2-11)23(25)26)19-13-5-6-14(16-15(13)20-28-21-16)22-7-9-27-10-8-22/h1-6H,7-10H2,(H2,18,19,24)
InChIKeyBJJUETIRJVEVLQ-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.61
Rot. Bonds4

About 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea

1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea (PubChem CID 2955071) has the molecular formula C17H16N6O5 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea
PubChem CID2955071
Molecular FormulaC17H16N6O5
Molecular Weight384.35 g/mol
Exact Mass384.12
IUPAC Name1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C17H16N6O5/c24-17(18-11-1-3-12(4-2-11)23(25)26)19-13-5-6-14(16-15(13)20-28-21-16)22-7-9-27-10-8-22/h1-6H,7-10H2,(H2,18,19,24)
InChIKeyBJJUETIRJVEVLQ-UHFFFAOYSA-N
XLogP2.61
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea (CID 2955071) is 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12.
What is the InChIKey of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea?
The InChIKey is BJJUETIRJVEVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5/c24-17(18-11-1-3-12(4-2-11)23(25)26)19-13-5-6-14(16-15(13)20-28-21-16)22-7-9-27-10-8-22/h1-6H,7-10H2,(H2,18,19,24).
What are the key properties of 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea?
1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea has a molecular weight of 384.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2955071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).