cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H15NO2 — CID 123803802

IUPACcis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC=CC(C#N)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15NO2/c1-4-5-8(7-13)6-9-10(11(14)15)12(9,2)3/h4-6,9-10H,1-3H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyQPPMMFHHAYTWNF-ZJUUUORDSA-N
MW205.26 g/mol
LogP2.37
Rot. Bonds3

About cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 123803802) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID123803802
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namecis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC=CC(C#N)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15NO2/c1-4-5-8(7-13)6-9-10(11(14)15)12(9,2)3/h4-6,9-10H,1-3H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyQPPMMFHHAYTWNF-ZJUUUORDSA-N
XLogP2.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 123988616
3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89251926
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123929605
cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13370142
3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71074930
cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53466752
3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71075061
[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123250465
(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile
CID 88897301
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 123803802) is cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC=CC(C#N)=C[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QPPMMFHHAYTWNF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-5-8(7-13)6-9-10(11(14)15)12(9,2)3/h4-6,9-10H,1-3H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123803802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).