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

C10H17Br2N3O3 — CID 139694597

IUPAC2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCC1COCC1C/N=C(\N(C)C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C10H17Br2N3O3/c1-7-5-18-6-8(7)4-13-9(14(2)3)10(11,12)15(16)17/h7-8H,4-6H2,1-3H3/b13-9-
InChIKeyIDBAPTNDZIVDPY-LCYFTJDESA-N
MW387.07 g/mol
LogP1.95
Rot. Bonds4

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

2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694597) has the molecular formula C10H17Br2N3O3 and a molecular weight of 387.07 g/mol. Its IUPAC name is 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694597
Molecular FormulaC10H17Br2N3O3
Molecular Weight387.07 g/mol
Exact Mass384.96
IUPAC Name2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCC1COCC1C/N=C(\N(C)C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C10H17Br2N3O3/c1-7-5-18-6-8(7)4-13-9(14(2)3)10(11,12)15(16)17/h7-8H,4-6H2,1-3H3/b13-9-
InChIKeyIDBAPTNDZIVDPY-LCYFTJDESA-N
XLogP1.95
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 51.95
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,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694597) is 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is CC1COCC1C/N=C(\N(C)C)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is IDBAPTNDZIVDPY-LCYFTJDESA-N. The full InChI is InChI=1S/C10H17Br2N3O3/c1-7-5-18-6-8(7)4-13-9(14(2)3)10(11,12)15(16)17/h7-8H,4-6H2,1-3H3/b13-9-.
What are the key properties of 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 387.07 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N,N-dimethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).