4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine

C9H5Cl2N3O3 — CID 79557797

IUPAC4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2c(Cl)cccc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5Cl2N3O3/c10-4-2-1-3-5(14(15)16)6(4)8-7(11)9(12)13-17-8/h1-3H,(H2,12,13)
InChIKeyDHSUBTWSMAXEMP-UHFFFAOYSA-N
MW274.06 g/mol
LogP3.14
Rot. Bonds2

About 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine

4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine (PubChem CID 79557797) has the molecular formula C9H5Cl2N3O3 and a molecular weight of 274.06 g/mol. Its IUPAC name is 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine
PubChem CID79557797
Molecular FormulaC9H5Cl2N3O3
Molecular Weight274.06 g/mol
Exact Mass272.97
IUPAC Name4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2c(Cl)cccc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5Cl2N3O3/c10-4-2-1-3-5(14(15)16)6(4)8-7(11)9(12)13-17-8/h1-3H,(H2,12,13)
InChIKeyDHSUBTWSMAXEMP-UHFFFAOYSA-N
XLogP3.14
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine (CID 79557797) is 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine is Nc1noc(-c2c(Cl)cccc2[N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine?
The InChIKey is DHSUBTWSMAXEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O3/c10-4-2-1-3-5(14(15)16)6(4)8-7(11)9(12)13-17-8/h1-3H,(H2,12,13).
What are the key properties of 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine?
4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine has a molecular weight of 274.06 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79557797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).