furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone

C14H15N4O4+ — CID 7456671

IUPACfuran-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c[nH+]2)CC1
InChIInChI=1S/C14H14N4O4/c19-14(12-2-1-9-22-12)17-7-5-16(6-8-17)13-4-3-11(10-15-13)18(20)21/h1-4,9-10H,5-8H2/p+1
InChIKeyNAAYECCLYVWGOC-UHFFFAOYSA-O
MW303.30 g/mol
LogP0.96
Rot. Bonds3

About furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone

furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone (PubChem CID 7456671) has the molecular formula C14H15N4O4+ and a molecular weight of 303.30 g/mol. Its IUPAC name is furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
PubChem CID7456671
Molecular FormulaC14H15N4O4+
Molecular Weight303.30 g/mol
Exact Mass303.11
IUPAC Namefuran-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c[nH+]2)CC1
InChIInChI=1S/C14H14N4O4/c19-14(12-2-1-9-22-12)17-7-5-16(6-8-17)13-4-3-11(10-15-13)18(20)21/h1-4,9-10H,5-8H2/p+1
InChIKeyNAAYECCLYVWGOC-UHFFFAOYSA-O
XLogP0.96
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
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

furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
CID 7176592
4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 7230336
furan-2-yl-[4-(2-methyl-6-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133451181
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78791450
furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
CID 3735386
furan-2-yl-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 18144589
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
[4-(3,5-dichloropyridin-1-ium-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 6987485
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
CID 134000280

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone (CID 7456671) is furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c[nH+]2)CC1.
What is the InChIKey of furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone?
The InChIKey is NAAYECCLYVWGOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O4/c19-14(12-2-1-9-22-12)17-7-5-16(6-8-17)13-4-3-11(10-15-13)18(20)21/h1-4,9-10H,5-8H2/p+1.
What are the key properties of furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone?
furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone has a molecular weight of 303.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).