dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate

C14H13NO4 — CID 171384728

IUPACdimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1NC=Cc2ccccc21
InChIInChI=1S/C14H13NO4/c1-18-13(16)11(14(17)19-2)12-10-6-4-3-5-9(10)7-8-15-12/h3-8,15H,1-2H3
InChIKeyPJCKVQIJYUOUBR-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.32
Rot. Bonds2

About dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate

dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate (PubChem CID 171384728) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate
PubChem CID171384728
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namedimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1NC=Cc2ccccc21
InChIInChI=1S/C14H13NO4/c1-18-13(16)11(14(17)19-2)12-10-6-4-3-5-9(10)7-8-15-12/h3-8,15H,1-2H3
InChIKeyPJCKVQIJYUOUBR-UHFFFAOYSA-N
XLogP1.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl [(benzylamino)methylidene]propanedioate
CID 319844
methyl (E)-3-(benzylamino)but-2-enoate
CID 12502823
Ethyl 1,2-dihydroisoquinoline-3-carboxylate
CID 13268289
Bis(ethoxycarbonyl)isoquinoliniomethanide
CID 21854066
Diethyl 4-[1,2-naphthoquinonyl]aminomethylene malonate
CID 607599
3-Pyridinecarboxylic acid, 1,4-dihydro-4-oxo-6-phenyl-, ethyl ester
CID 10332014
methyl (Z)-3-(benzylamino)pent-2-enoate
CID 10584962
Methyl 3-benzylaminocrotonate
CID 21287664
1-Isoquinolylideneacetic acid
CID 69993613
4-Hydroxy-6-(2-trifluoromethyl-phenyl)-nicotinic acid ethyl ester
CID 59015787
methyl 6-(2,3-difluorophenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 59377653
methyl 6-(2,4-difluorophenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 59377659

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate (CID 171384728) is dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1NC=Cc2ccccc21.
What is the InChIKey of dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate?
The InChIKey is PJCKVQIJYUOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-13(16)11(14(17)19-2)12-10-6-4-3-5-9(10)7-8-15-12/h3-8,15H,1-2H3.
What are the key properties of dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate?
dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate has a molecular weight of 259.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2H-isoquinolin-1-ylidene)propanedioate is sourced from PubChem (CID 171384728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).