2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide

C12H14BrN3O3 — CID 103010460

IUPAC2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C12H14BrN3O3/c13-9-2-1-8(16(17)18)5-10(9)19-7-12(3-4-12)6-11(14)15/h1-2,5H,3-4,6-7H2,(H3,14,15)
InChIKeyWBSDNJZRUNXOAX-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.84
Rot. Bonds6

About 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide

2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide (PubChem CID 103010460) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
PubChem CID103010460
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C12H14BrN3O3/c13-9-2-1-8(16(17)18)5-10(9)19-7-12(3-4-12)6-11(14)15/h1-2,5H,3-4,6-7H2,(H3,14,15)
InChIKeyWBSDNJZRUNXOAX-UHFFFAOYSA-N
XLogP2.84
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.84
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

2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493184
2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 103010344
2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493595
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65492145
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide (CID 103010460) is 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(COc2cc([N+](=O)[O-])ccc2Br)CC1.
What is the InChIKey of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The InChIKey is WBSDNJZRUNXOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-9-2-1-8(16(17)18)5-10(9)19-7-12(3-4-12)6-11(14)15/h1-2,5H,3-4,6-7H2,(H3,14,15).
What are the key properties of 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide has a molecular weight of 328.17 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 103010460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).