4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide

C13H10BrN3O4 — CID 76935020

IUPAC4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(Oc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O4/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15)16-18)7-11(12)17(19)20/h1-7,18H,(H2,15,16)
InChIKeyAUGKRYDFWOVAJT-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.24
Rot. Bonds4

About 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide

4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 76935020) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID76935020
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(Oc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O4/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15)16-18)7-11(12)17(19)20/h1-7,18H,(H2,15,16)
InChIKeyAUGKRYDFWOVAJT-UHFFFAOYSA-N
XLogP3.24
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-(2-hydroxyphenoxy)-3-nitrobenzenecarboximidamide
CID 73050036
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
4-(2-fluoroethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 80695376
4-(2-ethoxyethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76922536
4-(2-fluoro-4-nitrophenoxy)-N'-hydroxybenzenecarboximidamide
CID 61038210
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
4-cycloheptyloxy-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934909
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(4-bromo-2-propan-2-ylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115402282
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 77025014
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 76935020) is 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide is NC(=NO)c1ccc(Oc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is AUGKRYDFWOVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15)16-18)7-11(12)17(19)20/h1-7,18H,(H2,15,16).
What are the key properties of 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 352.14 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).