N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide

C16H14N4O5 — CID 78869154

IUPACN-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCC(O)c1ccco1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O5/c21-14(15-2-1-7-25-15)9-18-16(22)11-3-4-12(13(8-11)20(23)24)19-6-5-17-10-19/h1-8,10,14,21H,9H2,(H,18,22)
InChIKeyWWIJEXIUXRUKGD-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.84
Rot. Bonds6

About N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 78869154) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID78869154
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC NameN-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCC(O)c1ccco1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O5/c21-14(15-2-1-7-25-15)9-18-16(22)11-3-4-12(13(8-11)20(23)24)19-6-5-17-10-19/h1-8,10,14,21H,9H2,(H,18,22)
InChIKeyWWIJEXIUXRUKGD-UHFFFAOYSA-N
XLogP1.84
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 78869154) is N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCC(O)c1ccco1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is WWIJEXIUXRUKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c21-14(15-2-1-7-25-15)9-18-16(22)11-3-4-12(13(8-11)20(23)24)19-6-5-17-10-19/h1-8,10,14,21H,9H2,(H,18,22).
What are the key properties of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 342.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 78869154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).