N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine

C9H7BrClN3O — CID 106956428

IUPACN-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(Nc2ccccc2Br)o1
InChIInChI=1S/C9H7BrClN3O/c10-6-3-1-2-4-7(6)12-9-14-13-8(5-11)15-9/h1-4H,5H2,(H,12,14)
InChIKeyXCDIMJQISPQLJC-UHFFFAOYSA-N
MW288.53 g/mol
LogP3.31
Rot. Bonds3

About N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine

N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956428) has the molecular formula C9H7BrClN3O and a molecular weight of 288.53 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956428
Molecular FormulaC9H7BrClN3O
Molecular Weight288.53 g/mol
Exact Mass286.95
IUPAC NameN-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(Nc2ccccc2Br)o1
InChIInChI=1S/C9H7BrClN3O/c10-6-3-1-2-4-7(6)12-9-14-13-8(5-11)15-9/h1-4H,5H2,(H,12,14)
InChIKeyXCDIMJQISPQLJC-UHFFFAOYSA-N
XLogP3.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956430
N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107632717
N-(2-bromophenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968069
N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968057
2-N-(2-bromophenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436573
5-(chloromethyl)-N-pyridin-2-yl-1,3,4-oxadiazol-2-amine
CID 106958159
N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107594506
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
5-(2-chloroethyl)-N-(2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106959118
5-(chloromethyl)-N-(3-phenoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957175
N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958287

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (CID 106956428) is N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is ClCc1nnc(Nc2ccccc2Br)o1.
What is the InChIKey of N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is XCDIMJQISPQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3O/c10-6-3-1-2-4-7(6)12-9-14-13-8(5-11)15-9/h1-4H,5H2,(H,12,14).
What are the key properties of N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 288.53 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).