4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole

C13H11N5O2 — CID 141054735

IUPAC4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1ccc(-n2cnc(Cn3ccnc3)c2)cc1
InChIInChI=1S/C13H11N5O2/c19-18(20)13-3-1-12(2-4-13)17-8-11(15-10-17)7-16-6-5-14-9-16/h1-6,8-10H,7H2
InChIKeyNEDOIDWBXOUMBC-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.03
Rot. Bonds4

About 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole

4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole (PubChem CID 141054735) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
PubChem CID141054735
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1ccc(-n2cnc(Cn3ccnc3)c2)cc1
InChIInChI=1S/C13H11N5O2/c19-18(20)13-3-1-12(2-4-13)17-8-11(15-10-17)7-16-6-5-14-9-16/h1-6,8-10H,7H2
InChIKeyNEDOIDWBXOUMBC-UHFFFAOYSA-N
XLogP2.03
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazol-1-ylmethyl)-1-(4-methylphenyl)imidazole
CID 141054781
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
1-(2,3-dihydro-1H-inden-5-yl)-4-(imidazol-1-ylmethyl)imidazole
CID 141054852
1-[3-(difluoromethyl)-4-fluorophenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride
CID 23445038
4-(imidazol-1-ylmethyl)-1-(3-propan-2-ylphenyl)imidazole
CID 23445128
1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride
CID 23445096
5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 46398110
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
CID 133467421
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole (CID 141054735) is 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole is O=[N+]([O-])c1ccc(-n2cnc(Cn3ccnc3)c2)cc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole?
The InChIKey is NEDOIDWBXOUMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c19-18(20)13-3-1-12(2-4-13)17-8-11(15-10-17)7-16-6-5-14-9-16/h1-6,8-10H,7H2.
What are the key properties of 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole?
4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole has a molecular weight of 269.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole is sourced from PubChem (CID 141054735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).