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

C15H17N4O3+ — CID 7230336

IUPAC4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)[nH+]c1
InChIInChI=1S/C15H16N4O3/c20-14-4-1-12(2-5-14)17-7-9-18(10-8-17)15-6-3-13(11-16-15)19(21)22/h1-6,11,20H,7-10H2/p+1
InChIKeyVDZURXMGGOGVJN-UHFFFAOYSA-O
MW301.33 g/mol
LogP1.44
Rot. Bonds3

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

4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol (PubChem CID 7230336) has the molecular formula C15H17N4O3+ and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
PubChem CID7230336
Molecular FormulaC15H17N4O3+
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)[nH+]c1
InChIInChI=1S/C15H16N4O3/c20-14-4-1-12(2-5-14)17-7-9-18(10-8-17)15-6-3-13(11-16-15)19(21)22/h1-6,11,20H,7-10H2/p+1
InChIKeyVDZURXMGGOGVJN-UHFFFAOYSA-O
XLogP1.44
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
CID 7456671
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
(2R,6R)-2,6-dimethyl-4-(5-nitropyridin-1-ium-2-yl)morpholine
CID 7188372
(2R,6S)-2,6-dimethyl-4-(5-nitropyridin-1-ium-2-yl)morpholine
CID 7188368
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
CID 7176592
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-nitrophenol
CID 88714583
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
4-nitrophenol;phosphane
CID 157153413

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
The IUPAC name of 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol (CID 7230336) is 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol is O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)[nH+]c1.
What is the InChIKey of 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
The InChIKey is VDZURXMGGOGVJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O3/c20-14-4-1-12(2-5-14)17-7-9-18(10-8-17)15-6-3-13(11-16-15)19(21)22/h1-6,11,20H,7-10H2/p+1.
What are the key properties of 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol has a molecular weight of 301.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 7230336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).