N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine

C22H16N4O2 — CID 78460603

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESO=[N+]([O-])c1ccccc1C=C/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H16N4O2/c27-26(28)21-10-4-1-6-16(21)7-5-15-23-18-13-11-17(12-14-18)22-24-19-8-2-3-9-20(19)25-22/h1-15H,(H,24,25)/b7-5?,23-15+
InChIKeyKYSDQIXCBPBTJF-ZTYBXYMESA-N
MW368.40 g/mol
LogP5.55
Rot. Bonds5

About N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine

N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine (PubChem CID 78460603) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
PubChem CID78460603
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESO=[N+]([O-])c1ccccc1C=C/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H16N4O2/c27-26(28)21-10-4-1-6-16(21)7-5-15-23-18-13-11-17(12-14-18)22-24-19-8-2-3-9-20(19)25-22/h1-15H,(H,24,25)/b7-5?,23-15+
InChIKeyKYSDQIXCBPBTJF-ZTYBXYMESA-N
XLogP5.55
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(2-nitrophenyl)-N-(2-phenyl-3H-benzimidazol-5-yl)methanimine
CID 4067599
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
CID 6362729
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine
CID 177383525
2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol
CID 4159625
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527226
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
CID 135412392
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
azane;2-phenyl-1H-benzimidazole
CID 172858780

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine (CID 78460603) is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine is O=[N+]([O-])c1ccccc1C=C/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The InChIKey is KYSDQIXCBPBTJF-ZTYBXYMESA-N. The full InChI is InChI=1S/C22H16N4O2/c27-26(28)21-10-4-1-6-16(21)7-5-15-23-18-13-11-17(12-14-18)22-24-19-8-2-3-9-20(19)25-22/h1-15H,(H,24,25)/b7-5?,23-15+.
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine?
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine has a molecular weight of 368.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine is sourced from PubChem (CID 78460603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).