3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine

C13H12Cl2N4O3 — CID 134176208

IUPAC3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
SMILESCN(C)c1nc(C2(c3c(Cl)cc([N+](=O)[O-])cc3Cl)CC2)no1
InChIInChI=1S/C13H12Cl2N4O3/c1-18(2)12-16-11(17-22-12)13(3-4-13)10-8(14)5-7(19(20)21)6-9(10)15/h5-6H,3-4H2,1-2H3
InChIKeyJZAFDBAEJWZRQM-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.43
Rot. Bonds4

About 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine

3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine (PubChem CID 134176208) has the molecular formula C13H12Cl2N4O3 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
PubChem CID134176208
Molecular FormulaC13H12Cl2N4O3
Molecular Weight343.17 g/mol
Exact Mass342.03
IUPAC Name3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
SMILESCN(C)c1nc(C2(c3c(Cl)cc([N+](=O)[O-])cc3Cl)CC2)no1
InChIInChI=1S/C13H12Cl2N4O3/c1-18(2)12-16-11(17-22-12)13(3-4-13)10-8(14)5-7(19(20)21)6-9(10)15/h5-6H,3-4H2,1-2H3
InChIKeyJZAFDBAEJWZRQM-UHFFFAOYSA-N
XLogP3.43
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.43
H-Bond Donors ≤ 50
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-(2,6-dichloro-4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134179684
3,5-dichloro-4-[1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
CID 134180144
1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851713
3,5-dichloro-4-[1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
CID 134180155
1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855214
7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole
CID 122623661
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
2-bromo-4-chloro-6-nitro-1,3-benzothiazole
CID 24728965
N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
CID 134176532
5-[(2,6-difluoro-4-nitroanilino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133487627
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
CID 104917386

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine (CID 134176208) is 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine is CN(C)c1nc(C2(c3c(Cl)cc([N+](=O)[O-])cc3Cl)CC2)no1.
What is the InChIKey of 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine?
The InChIKey is JZAFDBAEJWZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O3/c1-18(2)12-16-11(17-22-12)13(3-4-13)10-8(14)5-7(19(20)21)6-9(10)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine?
3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine has a molecular weight of 343.17 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-4-nitrophenyl)cyclopropyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 134176208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).