4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride

C18H18Cl2N2O4 — CID 70596743

IUPAC4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1OC=C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C18H17ClN2O4.ClH/c19-15-6-7-18(17(10-15)21(22)23)25-13-16-12-20(8-9-24-16)11-14-4-2-1-3-5-14;/h1-7,10,13H,8-9,11-12H2;1H
InChIKeyMARMJXTUNZABMC-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.42
Rot. Bonds5

About 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride

4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride (PubChem CID 70596743) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride.

Molecular Properties

Compound Name4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride
PubChem CID70596743
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1OC=C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C18H17ClN2O4.ClH/c19-15-6-7-18(17(10-15)21(22)23)25-13-16-12-20(8-9-24-16)11-14-4-2-1-3-5-14;/h1-7,10,13H,8-9,11-12H2;1H
InChIKeyMARMJXTUNZABMC-UHFFFAOYSA-N
XLogP4.42
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride?
The IUPAC name of 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride (CID 70596743) is 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride.
What is the SMILES notation for 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride?
The canonical SMILES for 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)ccc1OC=C1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride?
The InChIKey is MARMJXTUNZABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4.ClH/c19-15-6-7-18(17(10-15)21(22)23)25-13-16-12-20(8-9-24-16)11-14-4-2-1-3-5-14;/h1-7,10,13H,8-9,11-12H2;1H.
What are the key properties of 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride?
4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride has a molecular weight of 397.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride is sourced from PubChem (CID 70596743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).