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

C14H12BrN5O3 — CID 2939202

IUPAC5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12BrN5O3/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
InChIKeyLBCUHENQMDUOQG-UHFFFAOYSA-N
MW378.19 g/mol
LogP4.07
Rot. Bonds5

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

5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 2939202) has the molecular formula C14H12BrN5O3 and a molecular weight of 378.19 g/mol. Its IUPAC name is 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID2939202
Molecular FormulaC14H12BrN5O3
Molecular Weight378.19 g/mol
Exact Mass377.01
IUPAC Name5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12BrN5O3/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
InChIKeyLBCUHENQMDUOQG-UHFFFAOYSA-N
XLogP4.07
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 54.07
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-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 2939202) is 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CCNc1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is LBCUHENQMDUOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O3/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-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 378.19 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 2939202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).