(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene

C18H8ClN9O8 — CID 54119228

IUPAC(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nn(-c3ccc(/N=N/c4ccc(Cl)c([N+](=O)[O-])c4)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C18H8ClN9O8/c19-12-3-1-9(5-15(12)26(31)32)20-21-13-4-2-10(7-16(13)27(33)34)24-22-14-6-11(25(29)30)8-17(28(35)36)18(14)23-24/h1-8H/b21-20+
InChIKeyNMLOSCMIQQCJPA-QZQOTICOSA-N
MW513.77 g/mol
LogP5.12
Rot. Bonds7

About (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene

(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene (PubChem CID 54119228) has the molecular formula C18H8ClN9O8 and a molecular weight of 513.77 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene
PubChem CID54119228
Molecular FormulaC18H8ClN9O8
Molecular Weight513.77 g/mol
Exact Mass513.02
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nn(-c3ccc(/N=N/c4ccc(Cl)c([N+](=O)[O-])c4)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C18H8ClN9O8/c19-12-3-1-9(5-15(12)26(31)32)20-21-13-4-2-10(7-16(13)27(33)34)24-22-14-6-11(25(29)30)8-17(28(35)36)18(14)23-24/h1-8H/b21-20+
InChIKeyNMLOSCMIQQCJPA-QZQOTICOSA-N
XLogP5.12
TPSA227.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene (CID 54119228) is (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene is O=[N+]([O-])c1cc([N+](=O)[O-])c2nn(-c3ccc(/N=N/c4ccc(Cl)c([N+](=O)[O-])c4)c([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene?
The InChIKey is NMLOSCMIQQCJPA-QZQOTICOSA-N. The full InChI is InChI=1S/C18H8ClN9O8/c19-12-3-1-9(5-15(12)26(31)32)20-21-13-4-2-10(7-16(13)27(33)34)24-22-14-6-11(25(29)30)8-17(28(35)36)18(14)23-24/h1-8H/b21-20+.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene?
(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene has a molecular weight of 513.77 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene is sourced from PubChem (CID 54119228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).