5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde

C16H16N4O3 — CID 4903897

IUPAC5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-12-13-11-14(20(22)23)4-5-15(13)18-7-9-19(10-8-18)16-3-1-2-6-17-16/h1-6,11-12H,7-10H2
InChIKeyYFLFKWQPWDJHAW-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.13
Rot. Bonds4

About 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde

5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde (PubChem CID 4903897) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
PubChem CID4903897
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-12-13-11-14(20(22)23)4-5-15(13)18-7-9-19(10-8-18)16-3-1-2-6-17-16/h1-6,11-12H,7-10H2
InChIKeyYFLFKWQPWDJHAW-UHFFFAOYSA-N
XLogP2.13
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
3-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 93123194
[4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone
CID 42800957
4-pyridin-2-ylpiperazine-1-carbaldehyde;hydrochloride
CID 135186029
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde (CID 4903897) is 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
The InChIKey is YFLFKWQPWDJHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-12-13-11-14(20(22)23)4-5-15(13)18-7-9-19(10-8-18)16-3-1-2-6-17-16/h1-6,11-12H,7-10H2.
What are the key properties of 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde has a molecular weight of 312.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 4903897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).