2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

C8H13Br2N3O3 — CID 139694586

IUPAC2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCC1COCC1C/N=C(\N)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C8H13Br2N3O3/c1-5-3-16-4-6(5)2-12-7(11)8(9,10)13(14)15/h5-6H,2-4H2,1H3,(H2,11,12)
InChIKeyDJLZYLLREAGQRU-UHFFFAOYSA-N
MW359.02 g/mol
LogP1.35
Rot. Bonds4

About 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694586) has the molecular formula C8H13Br2N3O3 and a molecular weight of 359.02 g/mol. Its IUPAC name is 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694586
Molecular FormulaC8H13Br2N3O3
Molecular Weight359.02 g/mol
Exact Mass356.93
IUPAC Name2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCC1COCC1C/N=C(\N)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C8H13Br2N3O3/c1-5-3-16-4-6(5)2-12-7(11)8(9,10)13(14)15/h5-6H,2-4H2,1H3,(H2,11,12)
InChIKeyDJLZYLLREAGQRU-UHFFFAOYSA-N
XLogP1.35
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.02
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694586) is 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is CC1COCC1C/N=C(\N)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is DJLZYLLREAGQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br2N3O3/c1-5-3-16-4-6(5)2-12-7(11)8(9,10)13(14)15/h5-6H,2-4H2,1H3,(H2,11,12).
What are the key properties of 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 359.02 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).