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

C10H18BrN3O3 — CID 139702658

IUPAC2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
SMILESCNC(=C(Br)[N+](=O)[O-])N(C)CC1COC(C)C1
InChIInChI=1S/C10H18BrN3O3/c1-7-4-8(6-17-7)5-13(3)10(12-2)9(11)14(15)16/h7-8,12H,4-6H2,1-3H3
InChIKeyUUWXFNROCQHAMS-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.36
Rot. Bonds5

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

2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine (PubChem CID 139702658) has the molecular formula C10H18BrN3O3 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
PubChem CID139702658
Molecular FormulaC10H18BrN3O3
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
SMILESCNC(=C(Br)[N+](=O)[O-])N(C)CC1COC(C)C1
InChIInChI=1S/C10H18BrN3O3/c1-7-4-8(6-17-7)5-13(3)10(12-2)9(11)14(15)16/h7-8,12H,4-6H2,1-3H3
InChIKeyUUWXFNROCQHAMS-UHFFFAOYSA-N
XLogP1.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
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,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702708
2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694519
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
1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
CID 139702795
ethane;N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 143946958
methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
CID 139702838
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-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702693
2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
CID 139702931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine (CID 139702658) is 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine is CNC(=C(Br)[N+](=O)[O-])N(C)CC1COC(C)C1.
What is the InChIKey of 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The InChIKey is UUWXFNROCQHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O3/c1-7-4-8(6-17-7)5-13(3)10(12-2)9(11)14(15)16/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine has a molecular weight of 308.18 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 139702658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).