(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate

C20H15BrN2O3 — CID 21233959

IUPAC(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate
SMILESO=[N+]([O-])c1ccc(O/C(=N/Cc2ccccc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H15BrN2O3/c21-17-8-4-7-16(13-17)20(22-14-15-5-2-1-3-6-15)26-19-11-9-18(10-12-19)23(24)25/h1-13H,14H2/b22-20+
InChIKeyVKMNHPPHIJMXSO-LSDHQDQOSA-N
MW411.26 g/mol
LogP5.38
Rot. Bonds5

About (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate

(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate (PubChem CID 21233959) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate.

Molecular Properties

Compound Name(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate
PubChem CID21233959
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Name(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate
SMILESO=[N+]([O-])c1ccc(O/C(=N/Cc2ccccc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H15BrN2O3/c21-17-8-4-7-16(13-17)20(22-14-15-5-2-1-3-6-15)26-19-11-9-18(10-12-19)23(24)25/h1-13H,14H2/b22-20+
InChIKeyVKMNHPPHIJMXSO-LSDHQDQOSA-N
XLogP5.38
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-N-(4-nitroanilino)benzenecarboximidamide
CID 3091805
guanidine;(4-nitrophenyl) benzoate
CID 68771606
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
CID 6611838
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate?
The IUPAC name of (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate (CID 21233959) is (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate.
What is the SMILES notation for (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate?
The canonical SMILES for (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate is O=[N+]([O-])c1ccc(O/C(=N/Cc2ccccc2)c2cccc(Br)c2)cc1.
What is the InChIKey of (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate?
The InChIKey is VKMNHPPHIJMXSO-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c21-17-8-4-7-16(13-17)20(22-14-15-5-2-1-3-6-15)26-19-11-9-18(10-12-19)23(24)25/h1-13H,14H2/b22-20+.
What are the key properties of (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate?
(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate has a molecular weight of 411.26 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate is sourced from PubChem (CID 21233959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).