4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol

C17H15ClN2O5 — CID 135596003

IUPAC4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClN2O5/c1-10(11-2-3-15-16(7-11)25-5-4-24-15)19-9-12-6-13(18)8-14(17(12)21)20(22)23/h2-3,6-10,21H,4-5H2,1H3/b19-9+/t10-/m1/s1
InChIKeyHDMROUDCQNUYOX-XTTRTJGBSA-N
MW362.77 g/mol
LogP3.91
Rot. Bonds4

About 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol (PubChem CID 135596003) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol
PubChem CID135596003
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClN2O5/c1-10(11-2-3-15-16(7-11)25-5-4-24-15)19-9-12-6-13(18)8-14(17(12)21)20(22)23/h2-3,6-10,21H,4-5H2,1H3/b19-9+/t10-/m1/s1
InChIKeyHDMROUDCQNUYOX-XTTRTJGBSA-N
XLogP3.91
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.91
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

4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135596145
4-chloro-2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
CID 135595808
4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
CID 135595809
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
CID 4857610
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 55387773
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 9257723
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 135760746

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol (CID 135596003) is 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol is C[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol?
The InChIKey is HDMROUDCQNUYOX-XTTRTJGBSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10(11-2-3-15-16(7-11)25-5-4-24-15)19-9-12-6-13(18)8-14(17(12)21)20(22)23/h2-3,6-10,21H,4-5H2,1H3/b19-9+/t10-/m1/s1.
What are the key properties of 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol has a molecular weight of 362.77 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135596003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).