prop-2-enoyl 2-cyanopent-2-enoate

C9H9NO3 — CID 175040176

IUPACprop-2-enoyl 2-cyanopent-2-enoate
SMILESC=CC(=O)OC(=O)C(C#N)=CCC
InChIInChI=1S/C9H9NO3/c1-3-5-7(6-10)9(12)13-8(11)4-2/h4-5H,2-3H2,1H3
InChIKeyBUEGBNNWKYGLMI-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.10
Rot. Bonds3

About prop-2-enoyl 2-cyanopent-2-enoate

prop-2-enoyl 2-cyanopent-2-enoate (PubChem CID 175040176) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is prop-2-enoyl 2-cyanopent-2-enoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-cyanopent-2-enoate
PubChem CID175040176
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Nameprop-2-enoyl 2-cyanopent-2-enoate
SMILESC=CC(=O)OC(=O)C(C#N)=CCC
InChIInChI=1S/C9H9NO3/c1-3-5-7(6-10)9(12)13-8(11)4-2/h4-5H,2-3H2,1H3
InChIKeyBUEGBNNWKYGLMI-UHFFFAOYSA-N
XLogP1.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-cyanopent-2-enoic acid
CID 53421663
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
prop-2-enoyl 2-(trihydroxymethyl)hex-2-enoate
CID 174319823
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
acetonitrile;methyl prop-2-enoate
CID 157447845
methyl 2-cyano-5-[methyl(2-prop-2-enoyloxyethyl)amino]penta-2,4-dienoate
CID 91281190
bis(methyl prop-2-enoate);propane
CID 160610529
2-hexan-2-yloxyethyl 2-cyanopent-2-enoate
CID 173220501
2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
CID 140808149
ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate
CID 59815231
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 87154660

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-cyanopent-2-enoate?
The IUPAC name of prop-2-enoyl 2-cyanopent-2-enoate (CID 175040176) is prop-2-enoyl 2-cyanopent-2-enoate.
What is the SMILES notation for prop-2-enoyl 2-cyanopent-2-enoate?
The canonical SMILES for prop-2-enoyl 2-cyanopent-2-enoate is C=CC(=O)OC(=O)C(C#N)=CCC.
What is the InChIKey of prop-2-enoyl 2-cyanopent-2-enoate?
The InChIKey is BUEGBNNWKYGLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-3-5-7(6-10)9(12)13-8(11)4-2/h4-5H,2-3H2,1H3.
What are the key properties of prop-2-enoyl 2-cyanopent-2-enoate?
prop-2-enoyl 2-cyanopent-2-enoate has a molecular weight of 179.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-cyanopent-2-enoate is sourced from PubChem (CID 175040176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).