2-cyano-3-(2-propoxyphenyl)prop-2-enoate

C13H12NO3- — CID 3287238

IUPAC2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1C=C(C#N)C(=O)[O-]
InChIInChI=1S/C13H13NO3/c1-2-7-17-12-6-4-3-5-10(12)8-11(9-14)13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)/p-1
InChIKeyNMVBISTWHKAJON-UHFFFAOYSA-M
MW230.24 g/mol
LogP1.13
Rot. Bonds5

About 2-cyano-3-(2-propoxyphenyl)prop-2-enoate

2-cyano-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 3287238) has the molecular formula C13H12NO3- and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-cyano-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-cyano-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID3287238
Molecular FormulaC13H12NO3-
Molecular Weight230.24 g/mol
Exact Mass230.08
IUPAC Name2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1C=C(C#N)C(=O)[O-]
InChIInChI=1S/C13H13NO3/c1-2-7-17-12-6-4-3-5-10(12)8-11(9-14)13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)/p-1
InChIKeyNMVBISTWHKAJON-UHFFFAOYSA-M
XLogP1.13
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.13
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

(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42339134
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
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
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of 2-cyano-3-(2-propoxyphenyl)prop-2-enoate (CID 3287238) is 2-cyano-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-cyano-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1C=C(C#N)C(=O)[O-].
What is the InChIKey of 2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is NMVBISTWHKAJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3/c1-2-7-17-12-6-4-3-5-10(12)8-11(9-14)13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
2-cyano-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 230.24 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3287238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).