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

C13H13ClN4O3 — CID 62163638

IUPACN-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nnc(CCNC2CC2)o1
InChIInChI=1S/C13H13ClN4O3/c14-8-1-4-10(11(7-8)18(19)20)13-17-16-12(21-13)5-6-15-9-2-3-9/h1,4,7,9,15H,2-3,5-6H2
InChIKeyQPMLENJJXBQWAN-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.59
Rot. Bonds6

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

N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine (PubChem CID 62163638) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
PubChem CID62163638
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nnc(CCNC2CC2)o1
InChIInChI=1S/C13H13ClN4O3/c14-8-1-4-10(11(7-8)18(19)20)13-17-16-12(21-13)5-6-15-9-2-3-9/h1,4,7,9,15H,2-3,5-6H2
InChIKeyQPMLENJJXBQWAN-UHFFFAOYSA-N
XLogP2.59
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.59
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

2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
N-[3-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62139131
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
N-[2-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 55044397
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
N-[[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 82890496
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163430
N-[3-[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 106863632
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
N-[2-[5-(4-bromo-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 55044350

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine (CID 62163638) is N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine is O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(CCNC2CC2)o1.
What is the InChIKey of N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
The InChIKey is QPMLENJJXBQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-8-1-4-10(11(7-8)18(19)20)13-17-16-12(21-13)5-6-15-9-2-3-9/h1,4,7,9,15H,2-3,5-6H2.
What are the key properties of N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine has a molecular weight of 308.73 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 62163638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).