N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide

C16H18N5O3+ — CID 7470040

IUPACN-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H17N5O3/c22-16(18-13-4-3-5-14(12-13)21(23)24)20-10-8-19(9-11-20)15-6-1-2-7-17-15/h1-7,12H,8-11H2,(H,18,22)/p+1
InChIKeyUJPYIEHELIFEGT-UHFFFAOYSA-O
MW328.35 g/mol
LogP1.76
Rot. Bonds3

About N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide

N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide (PubChem CID 7470040) has the molecular formula C16H18N5O3+ and a molecular weight of 328.35 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide
PubChem CID7470040
Molecular FormulaC16H18N5O3+
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC NameN-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H17N5O3/c22-16(18-13-4-3-5-14(12-13)21(23)24)20-10-8-19(9-11-20)15-6-1-2-7-17-15/h1-7,12H,8-11H2,(H,18,22)/p+1
InChIKeyUJPYIEHELIFEGT-UHFFFAOYSA-O
XLogP1.76
TPSA92.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974769
4-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275
4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 24626867
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
4-[(2R)-1-methoxypropan-2-yl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 95154450
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide (CID 7470040) is N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide?
The InChIKey is UJPYIEHELIFEGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O3/c22-16(18-13-4-3-5-14(12-13)21(23)24)20-10-8-19(9-11-20)15-6-1-2-7-17-15/h1-7,12H,8-11H2,(H,18,22)/p+1.
What are the key properties of N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide?
N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 7470040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).