3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde

C13H16N2O4 — CID 155923727

IUPAC3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
SMILESCO[C@H]1CCCN(c2cc(C=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O4/c1-19-11-3-2-6-14(8-11)13-7-10(9-16)4-5-12(13)15(17)18/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyJHMYUPYTCMKREX-NSHDSACASA-N
MW264.28 g/mol
LogP2.02
Rot. Bonds4

About 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde

3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde (PubChem CID 155923727) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
PubChem CID155923727
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
SMILESCO[C@H]1CCCN(c2cc(C=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O4/c1-19-11-3-2-6-14(8-11)13-7-10(9-16)4-5-12(13)15(17)18/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyJHMYUPYTCMKREX-NSHDSACASA-N
XLogP2.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
CID 71651767
3-methoxy-1-(7-nitro-1H-inden-4-yl)piperidine
CID 174491487
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
N-ethyl-6-(3-methoxypiperidin-1-yl)-5-nitropyridin-2-amine
CID 102971578
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
CID 102726982
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde?
The IUPAC name of 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde (CID 155923727) is 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde is CO[C@H]1CCCN(c2cc(C=O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde?
The InChIKey is JHMYUPYTCMKREX-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-11-3-2-6-14(8-11)13-7-10(9-16)4-5-12(13)15(17)18/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde?
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde has a molecular weight of 264.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde is sourced from PubChem (CID 155923727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).