1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine

C14H19BrN4O3 — CID 133335956

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cnc(N2CCN(CC3CCOC3)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN4O3/c15-13-7-12(19(20)21)8-16-14(13)18-4-2-17(3-5-18)9-11-1-6-22-10-11/h7-8,11H,1-6,9-10H2
InChIKeySPMBCKRPBBZELF-UHFFFAOYSA-N
MW371.24 g/mol
LogP1.91
Rot. Bonds4

About 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine

1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine (PubChem CID 133335956) has the molecular formula C14H19BrN4O3 and a molecular weight of 371.24 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine
PubChem CID133335956
Molecular FormulaC14H19BrN4O3
Molecular Weight371.24 g/mol
Exact Mass370.06
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cnc(N2CCN(CC3CCOC3)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN4O3/c15-13-7-12(19(20)21)8-16-14(13)18-4-2-17(3-5-18)9-11-1-6-22-10-11/h7-8,11H,1-6,9-10H2
InChIKeySPMBCKRPBBZELF-UHFFFAOYSA-N
XLogP1.91
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-pyridinyl)-4-[[(3R)-oxolan-3-yl]methyl]piperazine
CID 124842283
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453194
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997
[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133335857
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine (CID 133335956) is 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine is O=[N+]([O-])c1cnc(N2CCN(CC3CCOC3)CC2)c(Br)c1.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine?
The InChIKey is SPMBCKRPBBZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O3/c15-13-7-12(19(20)21)8-16-14(13)18-4-2-17(3-5-18)9-11-1-6-22-10-11/h7-8,11H,1-6,9-10H2.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine?
1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine has a molecular weight of 371.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine is sourced from PubChem (CID 133335956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).