1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde

C13H16N2O3 — CID 63076082

IUPAC1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
SMILESCc1c(N2CCCC(C=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-10-12(5-2-6-13(10)15(17)18)14-7-3-4-11(8-14)9-16/h2,5-6,9,11H,3-4,7-8H2,1H3
InChIKeyPAWCKXQNWSVNNF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.32
Rot. Bonds3

About 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde

1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde (PubChem CID 63076082) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
PubChem CID63076082
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
SMILESCc1c(N2CCCC(C=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-10-12(5-2-6-13(10)15(17)18)14-7-3-4-11(8-14)9-16/h2,5-6,9,11H,3-4,7-8H2,1H3
InChIKeyPAWCKXQNWSVNNF-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55218228
1-(3-nitroquinolin-4-yl)piperidine-3-carbaldehyde
CID 103964899
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
CID 106750152
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
CID 167564206
methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
CID 115538665
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde
CID 62663995
1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde
CID 62664875

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde (CID 63076082) is 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde is Cc1c(N2CCCC(C=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde?
The InChIKey is PAWCKXQNWSVNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-12(5-2-6-13(10)15(17)18)14-7-3-4-11(8-14)9-16/h2,5-6,9,11H,3-4,7-8H2,1H3.
What are the key properties of 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde?
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 63076082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).