(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate

C14H16N2O3 — CID 42339134

IUPAC(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
SMILESC[NH+](C)CCOc1ccccc1/C=C(\C#N)C(=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-16(2)7-8-19-13-6-4-3-5-11(13)9-12(10-15)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b12-9+
InChIKeyHAPHFXRFJGHVBA-FMIVXFBMSA-N
MW260.29 g/mol
LogP-1.13
Rot. Bonds6

About (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate

(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate (PubChem CID 42339134) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
PubChem CID42339134
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
SMILESC[NH+](C)CCOc1ccccc1/C=C(\C#N)C(=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-16(2)7-8-19-13-6-4-3-5-11(13)9-12(10-15)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b12-9+
InChIKeyHAPHFXRFJGHVBA-FMIVXFBMSA-N
XLogP-1.13
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
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

2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
CID 42180657
(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate
CID 42178824
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate (CID 42339134) is (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate is C[NH+](C)CCOc1ccccc1/C=C(\C#N)C(=O)[O-].
What is the InChIKey of (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
The InChIKey is HAPHFXRFJGHVBA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16(2)7-8-19-13-6-4-3-5-11(13)9-12(10-15)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b12-9+.
What are the key properties of (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 260.29 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 42339134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).