N-benzyl-3-nitro(11C)benzamide

C14H12N2O3 — CID 71606846

IUPACN-benzyl-3-nitro(11C)benzamide
SMILESO=[11C](NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3/c17-14(15-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)16(18)19/h1-9H,10H2,(H,15,17)/i14-1
InChIKeyXEVAPEULJLQLAA-UMSOTBISSA-N
MW255.26 g/mol
LogP2.52
Rot. Bonds4

About N-benzyl-3-nitro(11C)benzamide

N-benzyl-3-nitro(11C)benzamide (PubChem CID 71606846) has the molecular formula C14H12N2O3 and a molecular weight of 255.26 g/mol. Its IUPAC name is N-benzyl-3-nitro(11C)benzamide.

Molecular Properties

Compound NameN-benzyl-3-nitro(11C)benzamide
PubChem CID71606846
Molecular FormulaC14H12N2O3
Molecular Weight255.26 g/mol
Exact Mass255.10
IUPAC NameN-benzyl-3-nitro(11C)benzamide
SMILESO=[11C](NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3/c17-14(15-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)16(18)19/h1-9H,10H2,(H,15,17)/i14-1
InChIKeyXEVAPEULJLQLAA-UMSOTBISSA-N
XLogP2.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
N-benzyl-3-[(3-nitrophenyl)sulfonylamino]benzamide
CID 22773246
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitro(11C)benzamide?
The IUPAC name of N-benzyl-3-nitro(11C)benzamide (CID 71606846) is N-benzyl-3-nitro(11C)benzamide.
What is the SMILES notation for N-benzyl-3-nitro(11C)benzamide?
The canonical SMILES for N-benzyl-3-nitro(11C)benzamide is O=[11C](NCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-3-nitro(11C)benzamide?
The InChIKey is XEVAPEULJLQLAA-UMSOTBISSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14(15-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)16(18)19/h1-9H,10H2,(H,15,17)/i14-1.
What are the key properties of N-benzyl-3-nitro(11C)benzamide?
N-benzyl-3-nitro(11C)benzamide has a molecular weight of 255.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitro(11C)benzamide is sourced from PubChem (CID 71606846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).