(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid

C13H9NO2 — CID 170475348

IUPAC(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid
SMILESN#CCC#Cc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C13H9NO2/c14-10-4-3-7-11-5-1-2-6-12(11)8-9-13(15)16/h1-2,5-6,8-9H,4H2,(H,15,16)/b9-8+
InChIKeyWUQMONNYOMVDSA-CMDGGOBGSA-N
MW211.22 g/mol
LogP2.05
Rot. Bonds2

About (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid

(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid (PubChem CID 170475348) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid
PubChem CID170475348
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid
SMILESN#CCC#Cc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C13H9NO2/c14-10-4-3-7-11-5-1-2-6-12(11)8-9-13(15)16/h1-2,5-6,8-9H,4H2,(H,15,16)/b9-8+
InChIKeyWUQMONNYOMVDSA-CMDGGOBGSA-N
XLogP2.05
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170468258
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
CID 170475485
(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(2-thiocyanatophenyl)prop-2-enoic acid
CID 131231760
3-(2-thiocyanatophenyl)prop-2-enoic acid
CID 89422710
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
CID 88687062
CID 88687062

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid (CID 170475348) is (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid is N#CCC#Cc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid?
The InChIKey is WUQMONNYOMVDSA-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H9NO2/c14-10-4-3-7-11-5-1-2-6-12(11)8-9-13(15)16/h1-2,5-6,8-9H,4H2,(H,15,16)/b9-8+.
What are the key properties of (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170475348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).