4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide

C16H13ClN6O3 — CID 90588939

IUPAC4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1ccnc1-c1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN6O3/c17-12-3-2-11(10-13(12)23(25)26)16(24)21-7-9-22-8-6-20-15(22)14-18-4-1-5-19-14/h1-6,8,10H,7,9H2,(H,21,24)
InChIKeyVHUQGTCSNORCOF-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.33
Rot. Bonds6

About 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide

4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide (PubChem CID 90588939) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
PubChem CID90588939
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Name4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1ccnc1-c1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN6O3/c17-12-3-2-11(10-13(12)23(25)26)16(24)21-7-9-22-8-6-20-15(22)14-18-4-1-5-19-14/h1-6,8,10H,7,9H2,(H,21,24)
InChIKeyVHUQGTCSNORCOF-UHFFFAOYSA-N
XLogP2.33
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
4-chloro-N-(2-indol-1-ylethyl)-3-nitrobenzamide
CID 4625007
N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
CID 90588830
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide
CID 4080837
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
CID 80685172

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide (CID 90588939) is 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide is O=C(NCCn1ccnc1-c1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide?
The InChIKey is VHUQGTCSNORCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c17-12-3-2-11(10-13(12)23(25)26)16(24)21-7-9-22-8-6-20-15(22)14-18-4-1-5-19-14/h1-6,8,10H,7,9H2,(H,21,24).
What are the key properties of 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide?
4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide has a molecular weight of 372.77 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 90588939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).