5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde

C14H15N4O3S+ — CID 9108586

IUPAC5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(N2CCN(c3[nH+]cccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C14H14N4O3S/c19-10-11-3-4-13(22-11)16-6-8-17(9-7-16)14-12(18(20)21)2-1-5-15-14/h1-5,10H,6-9H2/p+1
InChIKeyKZFADNYSWNJOFF-UHFFFAOYSA-O
MW319.37 g/mol
LogP1.61
Rot. Bonds4

About 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde

5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde (PubChem CID 9108586) has the molecular formula C14H15N4O3S+ and a molecular weight of 319.37 g/mol. Its IUPAC name is 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
PubChem CID9108586
Molecular FormulaC14H15N4O3S+
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Name5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(N2CCN(c3[nH+]cccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C14H14N4O3S/c19-10-11-3-4-13(22-11)16-6-8-17(9-7-16)14-12(18(20)21)2-1-5-15-14/h1-5,10H,6-9H2/p+1
InChIKeyKZFADNYSWNJOFF-UHFFFAOYSA-O
XLogP1.61
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9172604
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
CID 7176543
5-(4-propan-2-ylpiperidin-1-yl)thiophene-2-carbaldehyde
CID 103497726
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde
CID 113403916

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde (CID 9108586) is 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde is O=Cc1ccc(N2CCN(c3[nH+]cccc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde?
The InChIKey is KZFADNYSWNJOFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O3S/c19-10-11-3-4-13(22-11)16-6-8-17(9-7-16)14-12(18(20)21)2-1-5-15-14/h1-5,10H,6-9H2/p+1.
What are the key properties of 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde?
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde has a molecular weight of 319.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 9108586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).