2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol

C20H23N3O4 — CID 135758161

IUPAC2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
SMILESCOc1ccccc1[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)N1CCCC1
InChIInChI=1S/C20H23N3O4/c1-27-20-7-3-2-6-17(20)18(22-10-4-5-11-22)14-21-13-15-12-16(23(25)26)8-9-19(15)24/h2-3,6-9,12-13,18,24H,4-5,10-11,14H2,1H3/b21-13+/t18-/m0/s1
InChIKeyJIZOYBXLCANZMU-LANLRWRYSA-N
MW369.42 g/mol
LogP3.57
Rot. Bonds7

About 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol

2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol (PubChem CID 135758161) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
PubChem CID135758161
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
SMILESCOc1ccccc1[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)N1CCCC1
InChIInChI=1S/C20H23N3O4/c1-27-20-7-3-2-6-17(20)18(22-10-4-5-11-22)14-21-13-15-12-16(23(25)26)8-9-19(15)24/h2-3,6-9,12-13,18,24H,4-5,10-11,14H2,1H3/b21-13+/t18-/m0/s1
InChIKeyJIZOYBXLCANZMU-LANLRWRYSA-N
XLogP3.57
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
CID 135758121
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
4-methoxy-2-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758319
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-methoxy-6-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]phenol
CID 135758285
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111323000
4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135829043
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
CID 135496238
2-[[2-[2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]-4-nitrophenol
CID 3429758
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111029003
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol (CID 135758161) is 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol is COc1ccccc1[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)N1CCCC1.
What is the InChIKey of 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol?
The InChIKey is JIZOYBXLCANZMU-LANLRWRYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-20-7-3-2-6-17(20)18(22-10-4-5-11-22)14-21-13-15-12-16(23(25)26)8-9-19(15)24/h2-3,6-9,12-13,18,24H,4-5,10-11,14H2,1H3/b21-13+/t18-/m0/s1.
What are the key properties of 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol?
2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol has a molecular weight of 369.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135758161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).