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

C9H15Br2N3O3 — CID 139694520

IUPAC2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESC/N=C(\NCC1COCC1C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C9H15Br2N3O3/c1-6-4-17-5-7(6)3-13-8(12-2)9(10,11)14(15)16/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyQLNJIOZDOYIJFE-UHFFFAOYSA-N
MW373.05 g/mol
LogP1.61
Rot. Bonds4

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

2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694520) has the molecular formula C9H15Br2N3O3 and a molecular weight of 373.05 g/mol. Its IUPAC name is 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694520
Molecular FormulaC9H15Br2N3O3
Molecular Weight373.05 g/mol
Exact Mass370.95
IUPAC Name2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESC/N=C(\NCC1COCC1C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C9H15Br2N3O3/c1-6-4-17-5-7(6)3-13-8(12-2)9(10,11)14(15)16/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyQLNJIOZDOYIJFE-UHFFFAOYSA-N
XLogP1.61
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 51.61
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'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694520) is 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is C/N=C(\NCC1COCC1C)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is QLNJIOZDOYIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2N3O3/c1-6-4-17-5-7(6)3-13-8(12-2)9(10,11)14(15)16/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
2,2-dibromo-N'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 373.05 g/mol, XLogP of 1.61, 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'-methyl-N-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).