2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol

C17H23N3O3 — CID 1253274

IUPAC2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C17H23N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,21H,1-5,8-9,11H2/b18-12+/t13-,16+/m0/s1
InChIKeyLEVXMDULTLHBDO-KLFQZFQVSA-N
MW317.39 g/mol
LogP2.98
Rot. Bonds4

About 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol

2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol (PubChem CID 1253274) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol
PubChem CID1253274
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C17H23N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,21H,1-5,8-9,11H2/b18-12+/t13-,16+/m0/s1
InChIKeyLEVXMDULTLHBDO-KLFQZFQVSA-N
XLogP2.98
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol (CID 1253274) is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)c1.
What is the InChIKey of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol?
The InChIKey is LEVXMDULTLHBDO-KLFQZFQVSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,21H,1-5,8-9,11H2/b18-12+/t13-,16+/m0/s1.
What are the key properties of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol?
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol has a molecular weight of 317.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyliminomethyl]-4-nitrophenol is sourced from PubChem (CID 1253274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).