5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde

C15H20N2O3 — CID 103497725

IUPAC5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
SMILESCC(C)C1CCN(c2ccc([N+](=O)[O-])cc2C=O)CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)12-5-7-16(8-6-12)15-4-3-14(17(19)20)9-13(15)10-18/h3-4,9-12H,5-8H2,1-2H3
InChIKeyHINPALBZEYQCKK-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.28
Rot. Bonds4

About 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde

5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde (PubChem CID 103497725) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
PubChem CID103497725
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
SMILESCC(C)C1CCN(c2ccc([N+](=O)[O-])cc2C=O)CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)12-5-7-16(8-6-12)15-4-3-14(17(19)20)9-13(15)10-18/h3-4,9-12H,5-8H2,1-2H3
InChIKeyHINPALBZEYQCKK-UHFFFAOYSA-N
XLogP3.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde?
The IUPAC name of 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde (CID 103497725) is 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde?
The canonical SMILES for 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde is CC(C)C1CCN(c2ccc([N+](=O)[O-])cc2C=O)CC1.
What is the InChIKey of 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde?
The InChIKey is HINPALBZEYQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)12-5-7-16(8-6-12)15-4-3-14(17(19)20)9-13(15)10-18/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde?
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde has a molecular weight of 276.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde is sourced from PubChem (CID 103497725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).