2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide

C12H17BrN4O3 — CID 61455761

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN4O3/c1-4-16(5-2)11(18)8-15(3)12-10(17(19)20)6-9(13)7-14-12/h6-7H,4-5,8H2,1-3H3
InChIKeyUFFMCKQQBDMVNS-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.06
Rot. Bonds6

About 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide

2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide (PubChem CID 61455761) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
PubChem CID61455761
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN4O3/c1-4-16(5-2)11(18)8-15(3)12-10(17(19)20)6-9(13)7-14-12/h6-7H,4-5,8H2,1-3H3
InChIKeyUFFMCKQQBDMVNS-UHFFFAOYSA-N
XLogP2.06
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
CID 54985802
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
2-[(5-amino-3-bromo-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 79531880
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
5-bromo-N-ethyl-3-nitro-N-piperidin-3-ylpyridin-2-amine
CID 63638104
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide (CID 61455761) is 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
The InChIKey is UFFMCKQQBDMVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-4-16(5-2)11(18)8-15(3)12-10(17(19)20)6-9(13)7-14-12/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide has a molecular weight of 345.20 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 61455761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).