(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
CID 18169528
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9372975
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 31523829
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762

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).