[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene

C12H12ClF3N4O4 — CID 57068628

IUPAC[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene
SMILESCCCCC/N=N/c1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF3N4O4/c1-2-3-4-5-17-18-10-8(19(21)22)6-7(12(14,15)16)9(13)11(10)20(23)24/h6H,2-5H2,1H3/b18-17+
InChIKeyKIAVFSMUZGORPV-ISLYRVAYSA-N
MW368.70 g/mol
LogP5.45
Rot. Bonds7

About [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene

[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene (PubChem CID 57068628) has the molecular formula C12H12ClF3N4O4 and a molecular weight of 368.70 g/mol. Its IUPAC name is [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene.

Molecular Properties

Compound Name[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene
PubChem CID57068628
Molecular FormulaC12H12ClF3N4O4
Molecular Weight368.70 g/mol
Exact Mass368.05
IUPAC Name[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene
SMILESCCCCC/N=N/c1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF3N4O4/c1-2-3-4-5-17-18-10-8(19(21)22)6-7(12(14,15)16)9(13)11(10)20(23)24/h6H,2-5H2,1H3/b18-17+
InChIKeyKIAVFSMUZGORPV-ISLYRVAYSA-N
XLogP5.45
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene?
The IUPAC name of [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene (CID 57068628) is [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene.
What is the SMILES notation for [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene?
The canonical SMILES for [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene is CCCCC/N=N/c1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene?
The InChIKey is KIAVFSMUZGORPV-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O4/c1-2-3-4-5-17-18-10-8(19(21)22)6-7(12(14,15)16)9(13)11(10)20(23)24/h6H,2-5H2,1H3/b18-17+.
What are the key properties of [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene?
[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene has a molecular weight of 368.70 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene is sourced from PubChem (CID 57068628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).