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

C14H11Cl2N5O3 — CID 4309402

IUPAC5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2cc(Cl)ccc2Cl)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H11Cl2N5O3/c1-2-17-10-6-11(18-9-5-7(15)3-4-8(9)16)14(21(22)23)13-12(10)19-24-20-13/h3-6,17-18H,2H2,1H3
InChIKeyJXJUVFOTLVDKCY-UHFFFAOYSA-N
MW368.18 g/mol
LogP4.61
Rot. Bonds5

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

5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 4309402) has the molecular formula C14H11Cl2N5O3 and a molecular weight of 368.18 g/mol. Its IUPAC name is 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID4309402
Molecular FormulaC14H11Cl2N5O3
Molecular Weight368.18 g/mol
Exact Mass367.02
IUPAC Name5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2cc(Cl)ccc2Cl)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H11Cl2N5O3/c1-2-17-10-6-11(18-9-5-7(15)3-4-8(9)16)14(21(22)23)13-12(10)19-24-20-13/h3-6,17-18H,2H2,1H3
InChIKeyJXJUVFOTLVDKCY-UHFFFAOYSA-N
XLogP4.61
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 54.61
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-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 4309402) is 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CCNc1cc(Nc2cc(Cl)ccc2Cl)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is JXJUVFOTLVDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O3/c1-2-17-10-6-11(18-9-5-7(15)3-4-8(9)16)14(21(22)23)13-12(10)19-24-20-13/h3-6,17-18H,2H2,1H3.
What are the key properties of 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 368.18 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 4309402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).