2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

C10H17Br2N3O3 — CID 139694519

IUPAC2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESC/N=C(\N(C)CC1COC(C)C1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C10H17Br2N3O3/c1-7-4-8(6-18-7)5-14(3)9(13-2)10(11,12)15(16)17/h7-8H,4-6H2,1-3H3/b13-9-
InChIKeyCYOOOAVFEYEYSD-LCYFTJDESA-N
MW387.07 g/mol
LogP2.09
Rot. Bonds4

About 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694519) 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-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694519
Molecular FormulaC10H17Br2N3O3
Molecular Weight387.07 g/mol
Exact Mass384.96
IUPAC Name2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESC/N=C(\N(C)CC1COC(C)C1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C10H17Br2N3O3/c1-7-4-8(6-18-7)5-14(3)9(13-2)10(11,12)15(16)17/h7-8H,4-6H2,1-3H3/b13-9-
InChIKeyCYOOOAVFEYEYSD-LCYFTJDESA-N
XLogP2.09
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 ≤ 52.09
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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Related Compounds

2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702708
2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702658
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694565
1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
CID 139702795
N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 139702770
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
CID 139702931
2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
CID 139702930
1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine
CID 139702840
2-[difluoro(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-4,5-dihydroimidazole
CID 139702913
methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
CID 139702838
ethane;N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 143946958

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694519) is 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is C/N=C(\N(C)CC1COC(C)C1)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is CYOOOAVFEYEYSD-LCYFTJDESA-N. The full InChI is InChI=1S/C10H17Br2N3O3/c1-7-4-8(6-18-7)5-14(3)9(13-2)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-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 387.07 g/mol, XLogP of 2.09, 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-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).