4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol

C16H15ClN2O5 — CID 135595809

IUPAC4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C16H15ClN2O5/c1-9(15(21)10-2-4-13(20)5-3-10)18-8-11-6-12(17)7-14(16(11)22)19(23)24/h2-9,15,20-22H,1H3/b18-8+/t9-,15-/m1/s1
InChIKeyCQZZDRQQTDHZGY-GNGLTINLSA-N
MW350.76 g/mol
LogP3.20
Rot. Bonds5

About 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol

4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol (PubChem CID 135595809) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
PubChem CID135595809
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C16H15ClN2O5/c1-9(15(21)10-2-4-13(20)5-3-10)18-8-11-6-12(17)7-14(16(11)22)19(23)24/h2-9,15,20-22H,1H3/b18-8+/t9-,15-/m1/s1
InChIKeyCQZZDRQQTDHZGY-GNGLTINLSA-N
XLogP3.20
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.20
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol (CID 135595809) is 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol is C[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol?
The InChIKey is CQZZDRQQTDHZGY-GNGLTINLSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-9(15(21)10-2-4-13(20)5-3-10)18-8-11-6-12(17)7-14(16(11)22)19(23)24/h2-9,15,20-22H,1H3/b18-8+/t9-,15-/m1/s1.
What are the key properties of 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol has a molecular weight of 350.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135595809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).