5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C14H12ClN5O3 — CID 6615217

IUPAC5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12ClN5O3/c1-2-16-10-7-11(17-9-5-3-8(15)4-6-9)14(20(21)22)13-12(10)18-23-19-13/h3-7,16-17H,2H2,1H3
InChIKeyWPTQSOQYNTZYCD-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.96
Rot. Bonds5

About 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 6615217) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID6615217
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12ClN5O3/c1-2-16-10-7-11(17-9-5-3-8(15)4-6-9)14(20(21)22)13-12(10)18-23-19-13/h3-7,16-17H,2H2,1H3
InChIKeyWPTQSOQYNTZYCD-UHFFFAOYSA-N
XLogP3.96
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 6615217) is 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CCNc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is WPTQSOQYNTZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-2-16-10-7-11(17-9-5-3-8(15)4-6-9)14(20(21)22)13-12(10)18-23-19-13/h3-7,16-17H,2H2,1H3.
What are the key properties of 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 333.74 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 6615217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).