5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide

C12H9ClN4O4 — CID 61042649

IUPAC5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nnc(C2CC2)o1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c13-7-3-4-9(17(19)20)8(5-7)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2H2,(H,14,16,18)
InChIKeyKVMYSIZIQOYEDT-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.76
Rot. Bonds4

About 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide

5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide (PubChem CID 61042649) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
PubChem CID61042649
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC Name5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nnc(C2CC2)o1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c13-7-3-4-9(17(19)20)8(5-7)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2H2,(H,14,16,18)
InChIKeyKVMYSIZIQOYEDT-UHFFFAOYSA-N
XLogP2.76
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.76
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

5-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 113218119
2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide
CID 115930995
5-chloro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
CID 43977179
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
3,6-dichloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyridine-2-carboxamide
CID 61040500
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6-methylpyridine-2-carboxamide
CID 170421288
5-chloro-N-(5-chloropyrazin-2-yl)-2-nitrobenzamide
CID 107595832
2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-nitropyridine-4-carboxamide
CID 114089801
N-(2-aminocyclopropyl)-5-chloro-2-nitrobenzamide
CID 43593870

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide (CID 61042649) is 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide is O=C(Nc1nnc(C2CC2)o1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide?
The InChIKey is KVMYSIZIQOYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c13-7-3-4-9(17(19)20)8(5-7)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2H2,(H,14,16,18).
What are the key properties of 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide?
5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide has a molecular weight of 308.68 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 61042649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).