N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide

C17H13FN4O3 — CID 5008870

IUPACN-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
SMILESCn1c(-c2ccc(F)cc2)cnc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3/c1-21-15(11-5-7-13(18)8-6-11)10-19-17(21)20-16(23)12-3-2-4-14(9-12)22(24)25/h2-10H,1H3,(H,19,20,23)
InChIKeyIAOFJAGXVHPQKI-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.39
Rot. Bonds4

About N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide

N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide (PubChem CID 5008870) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
PubChem CID5008870
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC NameN-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
SMILESCn1c(-c2ccc(F)cc2)cnc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3/c1-21-15(11-5-7-13(18)8-6-11)10-19-17(21)20-16(23)12-3-2-4-14(9-12)22(24)25/h2-10H,1H3,(H,19,20,23)
InChIKeyIAOFJAGXVHPQKI-UHFFFAOYSA-N
XLogP3.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
CID 3561615
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
CID 873566
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063
N-(5-fluoro-2-hydroxyphenyl)-3-nitrobenzamide
CID 90714767
N-(4-fluorophenyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 59733390
N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide
CID 2808452
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 4308906

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide (CID 5008870) is N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide is Cn1c(-c2ccc(F)cc2)cnc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is IAOFJAGXVHPQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-21-15(11-5-7-13(18)8-6-11)10-19-17(21)20-16(23)12-3-2-4-14(9-12)22(24)25/h2-10H,1H3,(H,19,20,23).
What are the key properties of N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide?
N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 340.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 5008870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).