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

C12H9ClN4O4 — CID 115930995

IUPAC2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nnc(C2CC2)o1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H9ClN4O4/c13-9-7(2-1-3-8(9)17(19)20)10(18)14-12-16-15-11(21-12)6-4-5-6/h1-3,6H,4-5H2,(H,14,16,18)
InChIKeyHGWPLFCYFXIJNI-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.76
Rot. Bonds4

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

2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide (PubChem CID 115930995) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide
PubChem CID115930995
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC Name2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nnc(C2CC2)o1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H9ClN4O4/c13-9-7(2-1-3-8(9)17(19)20)10(18)14-12-16-15-11(21-12)6-4-5-6/h1-3,6H,4-5H2,(H,14,16,18)
InChIKeyHGWPLFCYFXIJNI-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-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 61042649
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6-methylpyridine-2-carboxamide
CID 170421288
2-chloro-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112576364
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
3,6-dichloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyridine-2-carboxamide
CID 61040500
2-chloro-N-(2-chloro-3-pyridinyl)-3-nitrobenzamide
CID 115930967
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide (CID 115930995) is 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide is O=C(Nc1nnc(C2CC2)o1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide?
The InChIKey is HGWPLFCYFXIJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c13-9-7(2-1-3-8(9)17(19)20)10(18)14-12-16-15-11(21-12)6-4-5-6/h1-3,6H,4-5H2,(H,14,16,18).
What are the key properties of 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide?
2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-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 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115930995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).