2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate

C12H16N4O5 — CID 79342229

IUPAC2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OCCO)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H16N4O5/c17-7-8-21-12(18)15-5-3-14(4-6-15)11-2-1-10(9-13-11)16(19)20/h1-2,9,17H,3-8H2
InChIKeyOHGUXNVPQNTRFL-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.24
Rot. Bonds4

About 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate

2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 79342229) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID79342229
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OCCO)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H16N4O5/c17-7-8-21-12(18)15-5-3-14(4-6-15)11-2-1-10(9-13-11)16(19)20/h1-2,9,17H,3-8H2
InChIKeyOHGUXNVPQNTRFL-UHFFFAOYSA-N
XLogP0.24
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
2-hydroxyethyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 79346353
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-amine
CID 82143786
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 79342229) is 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate is O=C(OCCO)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is OHGUXNVPQNTRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-7-8-21-12(18)15-5-3-14(4-6-15)11-2-1-10(9-13-11)16(19)20/h1-2,9,17H,3-8H2.
What are the key properties of 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 79342229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).