2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid

C11H13BrN4O4 — CID 79535035

IUPAC2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C11H13BrN4O4/c12-9-5-8(16(19)20)6-13-11(9)15-3-1-14(2-4-15)7-10(17)18/h5-6H,1-4,7H2,(H,17,18)
InChIKeyHCHYKCOCKFSQDW-UHFFFAOYSA-N
MW345.15 g/mol
LogP0.96
Rot. Bonds4

About 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid

2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid (PubChem CID 79535035) has the molecular formula C11H13BrN4O4 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
PubChem CID79535035
Molecular FormulaC11H13BrN4O4
Molecular Weight345.15 g/mol
Exact Mass344.01
IUPAC Name2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C11H13BrN4O4/c12-9-5-8(16(19)20)6-13-11(9)15-3-1-14(2-4-15)7-10(17)18/h5-6H,1-4,7H2,(H,17,18)
InChIKeyHCHYKCOCKFSQDW-UHFFFAOYSA-N
XLogP0.96
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 50.96
H-Bond Donors ≤ 51
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-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine
CID 133335956
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
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
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363138
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid (CID 79535035) is 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
The InChIKey is HCHYKCOCKFSQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O4/c12-9-5-8(16(19)20)6-13-11(9)15-3-1-14(2-4-15)7-10(17)18/h5-6H,1-4,7H2,(H,17,18).
What are the key properties of 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid has a molecular weight of 345.15 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 79535035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).