4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol

C19H21N3O3 — CID 135829043

IUPAC4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C19H21N3O3/c23-19-8-7-18(22(24)25)11-17(19)13-20-12-15-3-5-16(6-4-15)14-21-9-1-2-10-21/h3-8,11,13,23H,1-2,9-10,12,14H2/b20-13+
InChIKeyBUOSSYCKBIGQOV-DEDYPNTBSA-N
MW339.40 g/mol
LogP3.52
Rot. Bonds6

About 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol

4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol (PubChem CID 135829043) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
PubChem CID135829043
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C19H21N3O3/c23-19-8-7-18(22(24)25)11-17(19)13-20-12-15-3-5-16(6-4-15)14-21-9-1-2-10-21/h3-8,11,13,23H,1-2,9-10,12,14H2/b20-13+
InChIKeyBUOSSYCKBIGQOV-DEDYPNTBSA-N
XLogP3.52
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.52
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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Related Compounds

2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135598107
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
CID 135758161
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
CID 135726926

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol?
The IUPAC name of 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol (CID 135829043) is 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol?
The InChIKey is BUOSSYCKBIGQOV-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19-8-7-18(22(24)25)11-17(19)13-20-12-15-3-5-16(6-4-15)14-21-9-1-2-10-21/h3-8,11,13,23H,1-2,9-10,12,14H2/b20-13+.
What are the key properties of 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol?
4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol has a molecular weight of 339.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol is sourced from PubChem (CID 135829043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).