2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide

C16H12ClN5O3 — CID 136600074

IUPAC2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide
SMILESNC(=O)c1ccccc1-c1nonc1/C(=N\c1cccc(Cl)c1)NO
InChIInChI=1S/C16H12ClN5O3/c17-9-4-3-5-10(8-9)19-16(20-24)14-13(21-25-22-14)11-6-1-2-7-12(11)15(18)23/h1-8,24H,(H2,18,23)(H,19,20)
InChIKeyVYBDSMJANWVBLI-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide

2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide (PubChem CID 136600074) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide
PubChem CID136600074
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide
SMILESNC(=O)c1ccccc1-c1nonc1/C(=N\c1cccc(Cl)c1)NO
InChIInChI=1S/C16H12ClN5O3/c17-9-4-3-5-10(8-9)19-16(20-24)14-13(21-25-22-14)11-6-1-2-7-12(11)15(18)23/h1-8,24H,(H2,18,23)(H,19,20)
InChIKeyVYBDSMJANWVBLI-UHFFFAOYSA-N
XLogP2.55
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide?
The IUPAC name of 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide (CID 136600074) is 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide?
The canonical SMILES for 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide is NC(=O)c1ccccc1-c1nonc1/C(=N\c1cccc(Cl)c1)NO.
What is the InChIKey of 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide?
The InChIKey is VYBDSMJANWVBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-9-4-3-5-10(8-9)19-16(20-24)14-13(21-25-22-14)11-6-1-2-7-12(11)15(18)23/h1-8,24H,(H2,18,23)(H,19,20).
What are the key properties of 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide?
2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide has a molecular weight of 357.76 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 136600074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).