N-benzyl-3,5-dinitro(11C)benzamide

C14H11N3O5 — CID 71606848

IUPACN-benzyl-3,5-dinitro(11C)benzamide
SMILESO=[11C](NCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5/c18-14(15-9-10-4-2-1-3-5-10)11-6-12(16(19)20)8-13(7-11)17(21)22/h1-8H,9H2,(H,15,18)/i14-1
InChIKeyIKLMVWNXNBFJRE-UMSOTBISSA-N
MW300.26 g/mol
LogP2.43
Rot. Bonds5

About N-benzyl-3,5-dinitro(11C)benzamide

N-benzyl-3,5-dinitro(11C)benzamide (PubChem CID 71606848) has the molecular formula C14H11N3O5 and a molecular weight of 300.26 g/mol. Its IUPAC name is N-benzyl-3,5-dinitro(11C)benzamide.

Molecular Properties

Compound NameN-benzyl-3,5-dinitro(11C)benzamide
PubChem CID71606848
Molecular FormulaC14H11N3O5
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC NameN-benzyl-3,5-dinitro(11C)benzamide
SMILESO=[11C](NCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5/c18-14(15-9-10-4-2-1-3-5-10)11-6-12(16(19)20)8-13(7-11)17(21)22/h1-8H,9H2,(H,15,18)/i14-1
InChIKeyIKLMVWNXNBFJRE-UMSOTBISSA-N
XLogP2.43
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.43
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-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
N-[4-[[(3,5-dinitrobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017854
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide
CID 82097526
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,5-dinitro(11C)benzamide?
The IUPAC name of N-benzyl-3,5-dinitro(11C)benzamide (CID 71606848) is N-benzyl-3,5-dinitro(11C)benzamide.
What is the SMILES notation for N-benzyl-3,5-dinitro(11C)benzamide?
The canonical SMILES for N-benzyl-3,5-dinitro(11C)benzamide is O=[11C](NCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-3,5-dinitro(11C)benzamide?
The InChIKey is IKLMVWNXNBFJRE-UMSOTBISSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-14(15-9-10-4-2-1-3-5-10)11-6-12(16(19)20)8-13(7-11)17(21)22/h1-8H,9H2,(H,15,18)/i14-1.
What are the key properties of N-benzyl-3,5-dinitro(11C)benzamide?
N-benzyl-3,5-dinitro(11C)benzamide has a molecular weight of 300.26 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,5-dinitro(11C)benzamide is sourced from PubChem (CID 71606848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).