5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide

C13H10BrN3O3 — CID 114893291

IUPAC5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c14-8-4-5-12(11(6-8)13(15)16)20-10-3-1-2-9(7-10)17(18)19/h1-7H,(H3,15,16)
InChIKeyPMFYQSOUKNRYEA-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.43
Rot. Bonds4

About 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide

5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide (PubChem CID 114893291) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide
PubChem CID114893291
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c14-8-4-5-12(11(6-8)13(15)16)20-10-3-1-2-9(7-10)17(18)19/h1-7H,(H3,15,16)
InChIKeyPMFYQSOUKNRYEA-UHFFFAOYSA-N
XLogP3.43
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

5-methyl-2-(3-nitrophenoxy)benzenecarboximidamide
CID 107930786
5-bromo-N'-hydroxy-2-(3-nitrophenoxy)benzenecarboximidamide
CID 114892757
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
5-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114893189
5-bromo-2-(3-chlorophenoxy)benzenecarboximidamide
CID 114893186
2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide
CID 103588737
2-(3-bromophenoxy)-5-fluorobenzenecarboximidamide
CID 63668840
6-(3-nitrophenoxy)pyridine-2-carboximidamide
CID 64593431
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 114893307
5-bromo-2-(4-ethoxyphenoxy)benzenecarboximidamide
CID 114893227
4-bromo-2-(2-bromo-3-nitrophenoxy)benzenecarboximidamide
CID 114904941

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide (CID 114893291) is 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide?
The InChIKey is PMFYQSOUKNRYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-8-4-5-12(11(6-8)13(15)16)20-10-3-1-2-9(7-10)17(18)19/h1-7H,(H3,15,16).
What are the key properties of 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide?
5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide has a molecular weight of 336.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide is sourced from PubChem (CID 114893291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).