4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde

C16H20N2O3 — CID 102726982

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(N2CCC[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c19-11-12-7-8-15(16(10-12)18(20)21)17-9-3-5-13-4-1-2-6-14(13)17/h7-8,10-11,13-14H,1-6,9H2/t13-,14-/m1/s1
InChIKeyPPUATFVIINDHRJ-ZIAGYGMSSA-N
MW288.35 g/mol
LogP3.57
Rot. Bonds3

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde (PubChem CID 102726982) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
PubChem CID102726982
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(N2CCC[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c19-11-12-7-8-15(16(10-12)18(20)21)17-9-3-5-13-4-1-2-6-14(13)17/h7-8,10-11,13-14H,1-6,9H2/t13-,14-/m1/s1
InChIKeyPPUATFVIINDHRJ-ZIAGYGMSSA-N
XLogP3.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.57
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

1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 43083187
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793
methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 133354483
4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
CID 75436444
4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
CID 83096234
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CID 155923727
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde (CID 102726982) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde is O=Cc1ccc(N2CCC[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is PPUATFVIINDHRJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-11-12-7-8-15(16(10-12)18(20)21)17-9-3-5-13-4-1-2-6-14(13)17/h7-8,10-11,13-14H,1-6,9H2/t13-,14-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 288.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 102726982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).