4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine

C22H26N6O4 — CID 134938951

IUPAC4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine
SMILESCCCC/N=C1\N(CCCC)/C(=N\c2ccc([N+](=O)[O-])cc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N6O4/c1-3-5-15-23-21-25(16-6-4-2)22(24-17-7-9-19(10-8-17)27(29)30)26(21)18-11-13-20(14-12-18)28(31)32/h7-14H,3-6,15-16H2,1-2H3/b23-21+,24-22+
InChIKeyCQAICOOCUHEKIU-MBALSZOMSA-N
MW438.49 g/mol
LogP5.27
Rot. Bonds10

About 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine

4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine (PubChem CID 134938951) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine.

Molecular Properties

Compound Name4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine
PubChem CID134938951
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine
SMILESCCCC/N=C1\N(CCCC)/C(=N\c2ccc([N+](=O)[O-])cc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N6O4/c1-3-5-15-23-21-25(16-6-4-2)22(24-17-7-9-19(10-8-17)27(29)30)26(21)18-11-13-20(14-12-18)28(31)32/h7-14H,3-6,15-16H2,1-2H3/b23-21+,24-22+
InChIKeyCQAICOOCUHEKIU-MBALSZOMSA-N
XLogP5.27
TPSA117.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
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5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 133185819
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
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Frequently Asked Questions

What is the IUPAC name of 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine?
The IUPAC name of 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine (CID 134938951) is 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine.
What is the SMILES notation for 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine?
The canonical SMILES for 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine is CCCC/N=C1\N(CCCC)/C(=N\c2ccc([N+](=O)[O-])cc2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine?
The InChIKey is CQAICOOCUHEKIU-MBALSZOMSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-3-5-15-23-21-25(16-6-4-2)22(24-17-7-9-19(10-8-17)27(29)30)26(21)18-11-13-20(14-12-18)28(31)32/h7-14H,3-6,15-16H2,1-2H3/b23-21+,24-22+.
What are the key properties of 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine?
4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine has a molecular weight of 438.49 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine is sourced from PubChem (CID 134938951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).