N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C15H20N6O4 — CID 133185686

IUPACN'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ncccc1[N+](=O)[O-])N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H20N6O4/c16-15(18-13-11(21(23)24)3-1-5-17-13)20-8-6-19(7-9-20)14(22)12-4-2-10-25-12/h1,3,5,12H,2,4,6-10H2,(H2,16,17,18)
InChIKeySQARLIRLJMPNCG-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.26
Rot. Bonds3

About N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 133185686) has the molecular formula C15H20N6O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID133185686
Molecular FormulaC15H20N6O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC NameN'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ncccc1[N+](=O)[O-])N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H20N6O4/c16-15(18-13-11(21(23)24)3-1-5-17-13)20-8-6-19(7-9-20)14(22)12-4-2-10-25-12/h1,3,5,12H,2,4,6-10H2,(H2,16,17,18)
InChIKeySQARLIRLJMPNCG-UHFFFAOYSA-N
XLogP0.26
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-[N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperidine-4-carboxamide
CID 100575509
4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 133185705
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 100575243
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
[4-(1,6-naphthyridin-8-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91953490
6-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 146088221
oxolan-2-yl-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 86844171
[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119032155

Frequently Asked Questions

What is the IUPAC name of N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 133185686) is N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is N/C(=N\c1ncccc1[N+](=O)[O-])N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is SQARLIRLJMPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4/c16-15(18-13-11(21(23)24)3-1-5-17-13)20-8-6-19(7-9-20)14(22)12-4-2-10-25-12/h1,3,5,12H,2,4,6-10H2,(H2,16,17,18).
What are the key properties of N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 348.36 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 133185686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).