1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine

C13H15ClN4O3 — CID 62859116

IUPAC1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H15ClN4O3/c1-3-10(15-4-2)13-17-16-12(21-13)9-6-5-8(14)7-11(9)18(19)20/h5-7,10,15H,3-4H2,1-2H3
InChIKeyZESZJVHWVRMNTD-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.36
Rot. Bonds6

About 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine

1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 62859116) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID62859116
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H15ClN4O3/c1-3-10(15-4-2)13-17-16-12(21-13)9-6-5-8(14)7-11(9)18(19)20/h5-7,10,15H,3-4H2,1-2H3
InChIKeyZESZJVHWVRMNTD-UHFFFAOYSA-N
XLogP3.36
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.36
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

1-[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55124542
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
1-[5-(4-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 114028151
N-ethyl-1-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62858439
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164281
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107993123
N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163638
4-[5-[1-(ethylamino)propyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 114039886
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 107122801

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (CID 62859116) is 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is CCNC(CC)c1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is ZESZJVHWVRMNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-3-10(15-4-2)13-17-16-12(21-13)9-6-5-8(14)7-11(9)18(19)20/h5-7,10,15H,3-4H2,1-2H3.
What are the key properties of 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 310.74 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 62859116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).