N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine

C14H11ClN2O3 — CID 140998523

IUPACN'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine
SMILESC#CCOc1cc(CON=C=N)cc(Cl)c1OCC#C
InChIInChI=1S/C14H11ClN2O3/c1-3-5-18-13-8-11(9-20-17-10-16)7-12(15)14(13)19-6-4-2/h1-2,7-8,16H,5-6,9H2
InChIKeyNGDLUDHXNYDURL-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.55
Rot. Bonds7

About N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine

N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine (PubChem CID 140998523) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine.

Molecular Properties

Compound NameN'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine
PubChem CID140998523
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC NameN'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine
SMILESC#CCOc1cc(CON=C=N)cc(Cl)c1OCC#C
InChIInChI=1S/C14H11ClN2O3/c1-3-5-18-13-8-11(9-20-17-10-16)7-12(15)14(13)19-6-4-2/h1-2,7-8,16H,5-6,9H2
InChIKeyNGDLUDHXNYDURL-UHFFFAOYSA-N
XLogP2.55
TPSA63.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine?
The IUPAC name of N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine (CID 140998523) is N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine.
What is the SMILES notation for N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine?
The canonical SMILES for N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine is C#CCOc1cc(CON=C=N)cc(Cl)c1OCC#C.
What is the InChIKey of N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine?
The InChIKey is NGDLUDHXNYDURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-3-5-18-13-8-11(9-20-17-10-16)7-12(15)14(13)19-6-4-2/h1-2,7-8,16H,5-6,9H2.
What are the key properties of N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine?
N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine has a molecular weight of 290.71 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine is sourced from PubChem (CID 140998523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).