(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate

C12H10ClN3O5 — CID 18165757

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate
SMILESCCc1nnc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H10ClN3O5/c1-2-10-14-15-11(21-10)6-20-12(17)8-5-7(13)3-4-9(8)16(18)19/h3-5H,2,6H2,1H3
InChIKeyURZABQRXNFCNKC-UHFFFAOYSA-N
MW311.68 g/mol
LogP2.55
Rot. Bonds5

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate (PubChem CID 18165757) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate
PubChem CID18165757
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate
SMILESCCc1nnc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H10ClN3O5/c1-2-10-14-15-11(21-10)6-20-12(17)8-5-7(13)3-4-9(8)16(18)19/h3-5H,2,6H2,1H3
InChIKeyURZABQRXNFCNKC-UHFFFAOYSA-N
XLogP2.55
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate (CID 18165757) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate is CCc1nnc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate?
The InChIKey is URZABQRXNFCNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c1-2-10-14-15-11(21-10)6-20-12(17)8-5-7(13)3-4-9(8)16(18)19/h3-5H,2,6H2,1H3.
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate has a molecular weight of 311.68 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 18165757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).