(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid

C13H13NO2 — CID 19766822

IUPAC(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid
SMILESCc1cc(/C(C#N)=C/C(=O)O)cc(C)c1C
InChIInChI=1S/C13H13NO2/c1-8-4-11(5-9(2)10(8)3)12(7-14)6-13(15)16/h4-6H,1-3H3,(H,15,16)/b12-6+
InChIKeyPWWFRARTFJCVLN-WUXMJOGZSA-N
MW215.25 g/mol
LogP2.60
Rot. Bonds2

About (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid

(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid (PubChem CID 19766822) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid
PubChem CID19766822
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid
SMILESCc1cc(/C(C#N)=C/C(=O)O)cc(C)c1C
InChIInChI=1S/C13H13NO2/c1-8-4-11(5-9(2)10(8)3)12(7-14)6-13(15)16/h4-6H,1-3H3,(H,15,16)/b12-6+
InChIKeyPWWFRARTFJCVLN-WUXMJOGZSA-N
XLogP2.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-3-cyanoprop-2-enoic acid
CID 67568368
(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
CID 68504619
3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid
CID 175342510
4-oxo-2-phenylpent-2-enenitrile
CID 91279412
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
CID 66649761
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 174971130
azane;carbonic acid;4-chloro-2-methylbenzonitrile
CID 175133680
3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid
CID 71337414
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 69417614
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid (CID 19766822) is (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid is Cc1cc(/C(C#N)=C/C(=O)O)cc(C)c1C.
What is the InChIKey of (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid?
The InChIKey is PWWFRARTFJCVLN-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-4-11(5-9(2)10(8)3)12(7-14)6-13(15)16/h4-6H,1-3H3,(H,15,16)/b12-6+.
What are the key properties of (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid?
(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 19766822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).