2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol

C15H17N4O3+ — CID 9282188

IUPAC2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C15H16N4O3/c20-14-6-2-1-4-12(14)17-8-10-18(11-9-17)15-13(19(21)22)5-3-7-16-15/h1-7,20H,8-11H2/p+1
InChIKeyKMOQGZLVPRNUBH-UHFFFAOYSA-O
MW301.33 g/mol
LogP1.44
Rot. Bonds3

About 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol

2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol (PubChem CID 9282188) has the molecular formula C15H17N4O3+ and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
PubChem CID9282188
Molecular FormulaC15H17N4O3+
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C15H16N4O3/c20-14-6-2-1-4-12(14)17-8-10-18(11-9-17)15-13(19(21)22)5-3-7-16-15/h1-7,20H,8-11H2/p+1
InChIKeyKMOQGZLVPRNUBH-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

1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 9108586
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
CID 7176543
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9172604
[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 71942699
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
The IUPAC name of 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol (CID 9282188) is 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol is O=[N+]([O-])c1ccc[nH+]c1N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
The InChIKey is KMOQGZLVPRNUBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O3/c20-14-6-2-1-4-12(14)17-8-10-18(11-9-17)15-13(19(21)22)5-3-7-16-15/h1-7,20H,8-11H2/p+1.
What are the key properties of 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol?
2-[4-(3-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 2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 9282188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).