N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride

C14H13ClIN3O2 — CID 44783799

IUPACN'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)c1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12IN3O2.ClH/c15-12-6-11(7-13(8-12)18(19)20)14(16)17-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H2,16,17);1H
InChIKeyBQNSCHQVNHKYCW-UHFFFAOYSA-N
MW417.63 g/mol
LogP3.53
Rot. Bonds4

About N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride

N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride (PubChem CID 44783799) has the molecular formula C14H13ClIN3O2 and a molecular weight of 417.63 g/mol. Its IUPAC name is N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride
PubChem CID44783799
Molecular FormulaC14H13ClIN3O2
Molecular Weight417.63 g/mol
Exact Mass416.97
IUPAC NameN'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)c1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12IN3O2.ClH/c15-12-6-11(7-13(8-12)18(19)20)14(16)17-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H2,16,17);1H
InChIKeyBQNSCHQVNHKYCW-UHFFFAOYSA-N
XLogP3.53
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-phenylbenzenecarboximidamide
CID 142527130
N'-[(4-nitrophenyl)methyl]pyridine-3-carboximidamide
CID 19734501
N-[4-[[amino-(3-iodo-5-nitrophenyl)methylidene]amino]phenyl]acetamide
CID 3839390
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
CID 6611838
3,5-dinitrobenzamide;hydrochloride
CID 172864761
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N'-benzyl-3-[5-[3-(N'-benzylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
CID 169205876
N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
CID 3091805
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111064851

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride?
The IUPAC name of N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride (CID 44783799) is N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride is Cl.N/C(=N\Cc1ccccc1)c1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride?
The InChIKey is BQNSCHQVNHKYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O2.ClH/c15-12-6-11(7-13(8-12)18(19)20)14(16)17-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H2,16,17);1H.
What are the key properties of N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride?
N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride has a molecular weight of 417.63 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-iodo-5-nitrobenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44783799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).