methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate

C15H15ClN2O4 — CID 54451890

IUPACmethyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
SMILESCCCOC(=O)C(C#N)/C=N/c1cccc(C(=O)OC)c1Cl
InChIInChI=1S/C15H15ClN2O4/c1-3-7-22-14(19)10(8-17)9-18-12-6-4-5-11(13(12)16)15(20)21-2/h4-6,9-10H,3,7H2,1-2H3/b18-9+
InChIKeyWVNJAVVLHUDNIZ-GIJQJNRQSA-N
MW322.75 g/mol
LogP2.92
Rot. Bonds6

About methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate

methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate (PubChem CID 54451890) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
PubChem CID54451890
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
SMILESCCCOC(=O)C(C#N)/C=N/c1cccc(C(=O)OC)c1Cl
InChIInChI=1S/C15H15ClN2O4/c1-3-7-22-14(19)10(8-17)9-18-12-6-4-5-11(13(12)16)15(20)21-2/h4-6,9-10H,3,7H2,1-2H3/b18-9+
InChIKeyWVNJAVVLHUDNIZ-GIJQJNRQSA-N
XLogP2.92
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate?
The IUPAC name of methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate (CID 54451890) is methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate?
The canonical SMILES for methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate is CCCOC(=O)C(C#N)/C=N/c1cccc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate?
The InChIKey is WVNJAVVLHUDNIZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-3-7-22-14(19)10(8-17)9-18-12-6-4-5-11(13(12)16)15(20)21-2/h4-6,9-10H,3,7H2,1-2H3/b18-9+.
What are the key properties of methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate?
methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate has a molecular weight of 322.75 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate is sourced from PubChem (CID 54451890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).