(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine

C18H20N6O2 — CID 102195156

IUPAC(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine
SMILESCCCCn1/c(=N\N=N\c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc21
InChIInChI=1S/C18H20N6O2/c1-3-4-13-23-17-8-6-5-7-16(17)22(2)18(23)20-21-19-14-9-11-15(12-10-14)24(25)26/h5-12H,3-4,13H2,1-2H3/b20-18-,21-19+
InChIKeyBYTPALLLQCGIAS-ZVDLMZJTSA-N
MW352.40 g/mol
LogP4.29
Rot. Bonds6

About (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine

(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine (PubChem CID 102195156) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine.

Molecular Properties

Compound Name(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine
PubChem CID102195156
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine
SMILESCCCCn1/c(=N\N=N\c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc21
InChIInChI=1S/C18H20N6O2/c1-3-4-13-23-17-8-6-5-7-16(17)22(2)18(23)20-21-19-14-9-11-15(12-10-14)24(25)26/h5-12H,3-4,13H2,1-2H3/b20-18-,21-19+
InChIKeyBYTPALLLQCGIAS-ZVDLMZJTSA-N
XLogP4.29
TPSA90.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(12-carbazol-9-yldodecyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 11250105
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
(4-nitrophenyl)-phenyldiazene
CID 17222
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine
CID 50916759
3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
CID 102506876
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
methyl-(4-nitrophenyl)diazene
CID 20760343
[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069106
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963

Frequently Asked Questions

What is the IUPAC name of (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine?
The IUPAC name of (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine (CID 102195156) is (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine.
What is the SMILES notation for (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine?
The canonical SMILES for (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine is CCCCn1/c(=N\N=N\c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc21.
What is the InChIKey of (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine?
The InChIKey is BYTPALLLQCGIAS-ZVDLMZJTSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-3-4-13-23-17-8-6-5-7-16(17)22(2)18(23)20-21-19-14-9-11-15(12-10-14)24(25)26/h5-12H,3-4,13H2,1-2H3/b20-18-,21-19+.
What are the key properties of (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine?
(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine has a molecular weight of 352.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine is sourced from PubChem (CID 102195156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).