2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine

C11H20BrN3O3 — CID 139702708

IUPAC2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
SMILESCC1CC(CN(C)C(=C(Br)[N+](=O)[O-])N(C)C)CO1
InChIInChI=1S/C11H20BrN3O3/c1-8-5-9(7-18-8)6-14(4)11(13(2)3)10(12)15(16)17/h8-9H,5-7H2,1-4H3
InChIKeyIMNOPDXBVYVRDW-UHFFFAOYSA-N
MW322.20 g/mol
LogP1.70
Rot. Bonds5

About 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine

2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine (PubChem CID 139702708) has the molecular formula C11H20BrN3O3 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
PubChem CID139702708
Molecular FormulaC11H20BrN3O3
Molecular Weight322.20 g/mol
Exact Mass321.07
IUPAC Name2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
SMILESCC1CC(CN(C)C(=C(Br)[N+](=O)[O-])N(C)C)CO1
InChIInChI=1S/C11H20BrN3O3/c1-8-5-9(7-18-8)6-14(4)11(13(2)3)10(12)15(16)17/h8-9H,5-7H2,1-4H3
InChIKeyIMNOPDXBVYVRDW-UHFFFAOYSA-N
XLogP1.70
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702658
2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694519
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
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694565
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-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine
CID 139702950
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
methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
CID 139702838
2-[difluoro(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-4,5-dihydroimidazole
CID 139702913

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine (CID 139702708) is 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine is CC1CC(CN(C)C(=C(Br)[N+](=O)[O-])N(C)C)CO1.
What is the InChIKey of 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The InChIKey is IMNOPDXBVYVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O3/c1-8-5-9(7-18-8)6-14(4)11(13(2)3)10(12)15(16)17/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine has a molecular weight of 322.20 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 139702708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).