2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde

C13H16N2O3 — CID 43083204

IUPAC2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2C=O)C1
InChIInChI=1S/C13H16N2O3/c1-10-3-2-6-14(8-10)13-5-4-12(15(17)18)7-11(13)9-16/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyPWABOFPIUUFTSY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.64
Rot. Bonds3

About 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde

2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde (PubChem CID 43083204) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
PubChem CID43083204
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2C=O)C1
InChIInChI=1S/C13H16N2O3/c1-10-3-2-6-14(8-10)13-5-4-12(15(17)18)7-11(13)9-16/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyPWABOFPIUUFTSY-UHFFFAOYSA-N
XLogP2.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.64
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
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde (CID 43083204) is 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde is CC1CCCN(c2ccc([N+](=O)[O-])cc2C=O)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde?
The InChIKey is PWABOFPIUUFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-3-2-6-14(8-10)13-5-4-12(15(17)18)7-11(13)9-16/h4-5,7,9-10H,2-3,6,8H2,1H3.
What are the key properties of 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde?
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde has a molecular weight of 248.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 43083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).