methyl (E)-2-cyano-3-phenylprop-2-enoate

C11H9NO2 — CID 674252

IUPACmethyl (E)-2-cyano-3-phenylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKeyXLNFLJOWTRDNCX-JXMROGBWSA-N
MW187.20 g/mol
LogP1.77
Rot. Bonds2

About methyl (E)-2-cyano-3-phenylprop-2-enoate

methyl (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 674252) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID674252
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Namemethyl (E)-2-cyano-3-phenylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKeyXLNFLJOWTRDNCX-JXMROGBWSA-N
XLogP1.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 Cinnamate
CID 637520
Etocrylene
CID 243274
Ethyl Cinnamate
CID 637758
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Cinnamyl propionate
CID 5355850
Propyl Cinnamate
CID 5270647
Isopropyl Cinnamate
CID 5273464
Butyl Cinnamate
CID 5273465
2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
CID 5367766
alpha-Cyanocinnamate
CID 643159
Ethyl benzylidenecyanoacetate
CID 74845

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-phenylprop-2-enoate (CID 674252) is methyl (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-phenylprop-2-enoate is COC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of methyl (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is XLNFLJOWTRDNCX-JXMROGBWSA-N. The full InChI is InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+.
What are the key properties of methyl (E)-2-cyano-3-phenylprop-2-enoate?
methyl (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 187.20 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 674252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).