2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine

C12H12Br2N4O4 — CID 164986549

IUPAC2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine
SMILES[2H]C([2H])([2H])Oc1cnc(Br)cc1N.[2H]C([2H])([2H])Oc1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O3.C6H7BrN2O/c1-12-5-3-8-6(7)2-4(5)9(10)11;1-10-5-3-9-6(7)2-4(5)8/h2-3H,1H3;2-3H,1H3,(H2,8,9)/i2*1D3
InChIKeyGGBKZSFRCDGLQZ-RVWRRERJSA-N
MW442.10 g/mol
LogP3.20
Rot. Bonds5

About 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine

2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine (PubChem CID 164986549) has the molecular formula C12H12Br2N4O4 and a molecular weight of 442.10 g/mol. Its IUPAC name is 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine.

Molecular Properties

Compound Name2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine
PubChem CID164986549
Molecular FormulaC12H12Br2N4O4
Molecular Weight442.10 g/mol
Exact Mass439.96
IUPAC Name2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine
SMILES[2H]C([2H])([2H])Oc1cnc(Br)cc1N.[2H]C([2H])([2H])Oc1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O3.C6H7BrN2O/c1-12-5-3-8-6(7)2-4(5)9(10)11;1-10-5-3-9-6(7)2-4(5)8/h2-3H,1H3;2-3H,1H3,(H2,8,9)/i2*1D3
InChIKeyGGBKZSFRCDGLQZ-RVWRRERJSA-N
XLogP3.20
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

CID 155702355
CID 155702355
(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate
CID 175311047
CID 164551635
CID 164551635
2-bromo-5-nitro-N-(trideuteriomethyl)pyridin-4-amine
CID 178122513
2-bromo-4-nitro-5-(triazol-2-yl)pyridine
CID 156539643
6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine
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CID 119024945
3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine
CID 161242232
6-bromopyridine-3,4-diamine
CID 18788657
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
5-methoxy-2-nitropyridin-3-amine
CID 91619049
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine?
The IUPAC name of 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine (CID 164986549) is 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine.
What is the SMILES notation for 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine?
The canonical SMILES for 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine is [2H]C([2H])([2H])Oc1cnc(Br)cc1N.[2H]C([2H])([2H])Oc1cnc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine?
The InChIKey is GGBKZSFRCDGLQZ-RVWRRERJSA-N. The full InChI is InChI=1S/C6H5BrN2O3.C6H7BrN2O/c1-12-5-3-8-6(7)2-4(5)9(10)11;1-10-5-3-9-6(7)2-4(5)8/h2-3H,1H3;2-3H,1H3,(H2,8,9)/i2*1D3.
What are the key properties of 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine?
2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine has a molecular weight of 442.10 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine is sourced from PubChem (CID 164986549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).