2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide

C12H14BrN3O4 — CID 103010344

IUPAC2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESN/C(CC1(COc2cc([N+](=O)[O-])ccc2Br)CC1)=N/O
InChIInChI=1S/C12H14BrN3O4/c13-9-2-1-8(16(18)19)5-10(9)20-7-12(3-4-12)6-11(14)15-17/h1-2,5,17H,3-4,6-7H2,(H2,14,15)
InChIKeyGGKAGZFDJZITMA-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.65
Rot. Bonds6

About 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 103010344) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID103010344
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESN/C(CC1(COc2cc([N+](=O)[O-])ccc2Br)CC1)=N/O
InChIInChI=1S/C12H14BrN3O4/c13-9-2-1-8(16(18)19)5-10(9)20-7-12(3-4-12)6-11(14)15-17/h1-2,5,17H,3-4,6-7H2,(H2,14,15)
InChIKeyGGKAGZFDJZITMA-UHFFFAOYSA-N
XLogP2.65
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.65
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

2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 103010460
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493184
2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493595
2-[1-[(2,5-dichlorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070577
2-[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071095
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 103010344) is 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide is N/C(CC1(COc2cc([N+](=O)[O-])ccc2Br)CC1)=N/O.
What is the InChIKey of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is GGKAGZFDJZITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-9-2-1-8(16(18)19)5-10(9)20-7-12(3-4-12)6-11(14)15-17/h1-2,5,17H,3-4,6-7H2,(H2,14,15).
What are the key properties of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 344.17 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 103010344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).