1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine

C11H17BrN4O2 — CID 57226473

IUPAC1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine
SMILESCN(C)C(C[N+](=O)[O-])N(C)Cc1ccc(Br)nc1
InChIInChI=1S/C11H17BrN4O2/c1-14(2)11(8-16(17)18)15(3)7-9-4-5-10(12)13-6-9/h4-6,11H,7-8H2,1-3H3
InChIKeyILJQJFKHQCCTEO-UHFFFAOYSA-N
MW317.19 g/mol
LogP1.44
Rot. Bonds6

About 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine

1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine (PubChem CID 57226473) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine
PubChem CID57226473
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine
SMILESCN(C)C(C[N+](=O)[O-])N(C)Cc1ccc(Br)nc1
InChIInChI=1S/C11H17BrN4O2/c1-14(2)11(8-16(17)18)15(3)7-9-4-5-10(12)13-6-9/h4-6,11H,7-8H2,1-3H3
InChIKeyILJQJFKHQCCTEO-UHFFFAOYSA-N
XLogP1.44
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine?
The IUPAC name of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine (CID 57226473) is 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine.
What is the SMILES notation for 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine?
The canonical SMILES for 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine is CN(C)C(C[N+](=O)[O-])N(C)Cc1ccc(Br)nc1.
What is the InChIKey of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine?
The InChIKey is ILJQJFKHQCCTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-14(2)11(8-16(17)18)15(3)7-9-4-5-10(12)13-6-9/h4-6,11H,7-8H2,1-3H3.
What are the key properties of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine?
1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine has a molecular weight of 317.19 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine is sourced from PubChem (CID 57226473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).