methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate

C14H10N2O2 — CID 117072545

IUPACmethyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1cncc2ccccc12
InChIInChI=1S/C14H10N2O2/c1-18-14(17)11(7-15)6-12-9-16-8-10-4-2-3-5-13(10)12/h2-6,8-9H,1H3/b11-6-
InChIKeyGGAYRBYYDXRBES-WDZFZDKYSA-N
MW238.25 g/mol
LogP2.31
Rot. Bonds2

About methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate

methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate (PubChem CID 117072545) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
PubChem CID117072545
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Namemethyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1cncc2ccccc12
InChIInChI=1S/C14H10N2O2/c1-18-14(17)11(7-15)6-12-9-16-8-10-4-2-3-5-13(10)12/h2-6,8-9H,1H3/b11-6-
InChIKeyGGAYRBYYDXRBES-WDZFZDKYSA-N
XLogP2.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
methyl (E)-2-cyano-3-(2-methoxy-1H-indol-3-yl)prop-2-enoate
CID 878666
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline
CID 104505376
methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate
CID 59920461
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate
CID 59920550

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate (CID 117072545) is methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate is COC(=O)/C(C#N)=C\c1cncc2ccccc12.
What is the InChIKey of methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate?
The InChIKey is GGAYRBYYDXRBES-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-18-14(17)11(7-15)6-12-9-16-8-10-4-2-3-5-13(10)12/h2-6,8-9H,1H3/b11-6-.
What are the key properties of methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate?
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate has a molecular weight of 238.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate is sourced from PubChem (CID 117072545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).