(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine

C11H15BrN4O2 — CID 126816100

IUPAC(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(c2ncc([N+](=O)[O-])cc2Br)C[C@H](C)N1
InChIInChI=1S/C11H15BrN4O2/c1-7-5-15(6-8(2)14-7)11-10(12)3-9(4-13-11)16(17)18/h3-4,7-8,14H,5-6H2,1-2H3/t7-,8+
InChIKeyQWNMMIFBKOMIMU-OCAPTIKFSA-N
MW315.17 g/mol
LogP1.94
Rot. Bonds2

About (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine

(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine (PubChem CID 126816100) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
PubChem CID126816100
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(c2ncc([N+](=O)[O-])cc2Br)C[C@H](C)N1
InChIInChI=1S/C11H15BrN4O2/c1-7-5-15(6-8(2)14-7)11-10(12)3-9(4-13-11)16(17)18/h3-4,7-8,14H,5-6H2,1-2H3/t7-,8+
InChIKeyQWNMMIFBKOMIMU-OCAPTIKFSA-N
XLogP1.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
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

1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine
CID 79994412
1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide
CID 99107216
(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine
CID 177354867
2-(3-bromo-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892213
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
The IUPAC name of (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine (CID 126816100) is (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine.
What is the SMILES notation for (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
The canonical SMILES for (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine is C[C@@H]1CN(c2ncc([N+](=O)[O-])cc2Br)C[C@H](C)N1.
What is the InChIKey of (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
The InChIKey is QWNMMIFBKOMIMU-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-7-5-15(6-8(2)14-7)11-10(12)3-9(4-13-11)16(17)18/h3-4,7-8,14H,5-6H2,1-2H3/t7-,8+.
What are the key properties of (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine has a molecular weight of 315.17 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine is sourced from PubChem (CID 126816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).