5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride

C20H28Br2Cl2N8O4 — CID 165013120

IUPAC5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride
SMILESCN(C)C1CN(c2ncc(Br)cc2[N+](=O)[O-])C1.CN(C)C1CNC1.Cl.O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C10H13BrN4O2.C5H2BrClN2O2.C5H12N2.ClH/c1-13(2)8-5-14(6-8)10-9(15(16)17)3-7(11)4-12-10;6-3-1-4(9(10)11)5(7)8-2-3;1-7(2)5-3-6-4-5;/h3-4,8H,5-6H2,1-2H3;1-2H;5-6H,3-4H2,1-2H3;1H
InChIKeyFYAUYNXUELKFIT-UHFFFAOYSA-N
MW675.21 g/mol
LogP3.85
Rot. Bonds5

About 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride

5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride (PubChem CID 165013120) has the molecular formula C20H28Br2Cl2N8O4 and a molecular weight of 675.21 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride
PubChem CID165013120
Molecular FormulaC20H28Br2Cl2N8O4
Molecular Weight675.21 g/mol
Exact Mass672.00
IUPAC Name5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride
SMILESCN(C)C1CN(c2ncc(Br)cc2[N+](=O)[O-])C1.CN(C)C1CNC1.Cl.O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C10H13BrN4O2.C5H2BrClN2O2.C5H12N2.ClH/c1-13(2)8-5-14(6-8)10-9(15(16)17)3-7(11)4-12-10;6-3-1-4(9(10)11)5(7)8-2-3;1-7(2)5-3-6-4-5;/h3-4,8H,5-6H2,1-2H3;1-2H;5-6H,3-4H2,1-2H3;1H
InChIKeyFYAUYNXUELKFIT-UHFFFAOYSA-N
XLogP3.85
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride?
The IUPAC name of 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride (CID 165013120) is 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride.
What is the SMILES notation for 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride?
The canonical SMILES for 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride is CN(C)C1CN(c2ncc(Br)cc2[N+](=O)[O-])C1.CN(C)C1CNC1.Cl.O=[N+]([O-])c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride?
The InChIKey is FYAUYNXUELKFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2.C5H2BrClN2O2.C5H12N2.ClH/c1-13(2)8-5-14(6-8)10-9(15(16)17)3-7(11)4-12-10;6-3-1-4(9(10)11)5(7)8-2-3;1-7(2)5-3-6-4-5;/h3-4,8H,5-6H2,1-2H3;1-2H;5-6H,3-4H2,1-2H3;1H.
What are the key properties of 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride?
5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride has a molecular weight of 675.21 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-nitropyridine;1-(5-bromo-3-nitro-2-pyridinyl)-N,N-dimethylazetidin-3-amine;N,N-dimethylazetidin-3-amine;hydrochloride is sourced from PubChem (CID 165013120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).