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

C11H19Br2N3O3 — CID 139694584

IUPAC2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCCN(C)/C(=N\CC1COCC1C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C11H19Br2N3O3/c1-4-15(3)10(11(12,13)16(17)18)14-5-9-7-19-6-8(9)2/h8-9H,4-7H2,1-3H3/b14-10-
InChIKeySLZNCLCMYQFANI-UVTDQMKNSA-N
MW401.10 g/mol
LogP2.34
Rot. Bonds5

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

2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694584) has the molecular formula C11H19Br2N3O3 and a molecular weight of 401.10 g/mol. Its IUPAC name is 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694584
Molecular FormulaC11H19Br2N3O3
Molecular Weight401.10 g/mol
Exact Mass398.98
IUPAC Name2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCCN(C)/C(=N\CC1COCC1C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C11H19Br2N3O3/c1-4-15(3)10(11(12,13)16(17)18)14-5-9-7-19-6-8(9)2/h8-9H,4-7H2,1-3H3/b14-10-
InChIKeySLZNCLCMYQFANI-UVTDQMKNSA-N
XLogP2.34
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694584) is 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is CCN(C)/C(=N\CC1COCC1C)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is SLZNCLCMYQFANI-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H19Br2N3O3/c1-4-15(3)10(11(12,13)16(17)18)14-5-9-7-19-6-8(9)2/h8-9H,4-7H2,1-3H3/b14-10-.
What are the key properties of 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 401.10 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-ethyl-N-methyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).