5-cyano-2-methylidene-3-oxopent-4-enoic acid

C7H5NO3 — CID 173468727

IUPAC5-cyano-2-methylidene-3-oxopent-4-enoic acid
SMILESC=C(C(=O)O)C(=O)C=CC#N
InChIInChI=1S/C7H5NO3/c1-5(7(10)11)6(9)3-2-4-8/h2-3H,1H2,(H,10,11)
InChIKeyPJJDTMNGVFEXJP-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.28
Rot. Bonds3

About 5-cyano-2-methylidene-3-oxopent-4-enoic acid

5-cyano-2-methylidene-3-oxopent-4-enoic acid (PubChem CID 173468727) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 5-cyano-2-methylidene-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name5-cyano-2-methylidene-3-oxopent-4-enoic acid
PubChem CID173468727
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name5-cyano-2-methylidene-3-oxopent-4-enoic acid
SMILESC=C(C(=O)O)C(=O)C=CC#N
InChIInChI=1S/C7H5NO3/c1-5(7(10)11)6(9)3-2-4-8/h2-3H,1H2,(H,10,11)
InChIKeyPJJDTMNGVFEXJP-UHFFFAOYSA-N
XLogP0.28
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-methylidenehepta-2,5-dienedinitrile
CID 152631146
8-cyano-6-methylideneocta-2,4,7-trienoic acid
CID 121248900
2-methylidenepropanedioic acid;hydrate
CID 158875494
(Z)-3-cyanoprop-2-enoyl iodide
CID 122607560
tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid
CID 174963265
potassium (Z)-3-cyanoprop-2-enoate
CID 140761253
4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid
CID 54357465
propan-2-yl 4-cyano-2-methylidenebut-3-enoate
CID 54085117
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
2-methylidenebut-3-enoic acid;prop-2-enenitrile
CID 141291024
(E)-but-2-enenitrile;carbonic acid
CID 87649142
(Z)-3-cyano-N-ethylprop-2-enamide
CID 166882197

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methylidene-3-oxopent-4-enoic acid?
The IUPAC name of 5-cyano-2-methylidene-3-oxopent-4-enoic acid (CID 173468727) is 5-cyano-2-methylidene-3-oxopent-4-enoic acid.
What is the SMILES notation for 5-cyano-2-methylidene-3-oxopent-4-enoic acid?
The canonical SMILES for 5-cyano-2-methylidene-3-oxopent-4-enoic acid is C=C(C(=O)O)C(=O)C=CC#N.
What is the InChIKey of 5-cyano-2-methylidene-3-oxopent-4-enoic acid?
The InChIKey is PJJDTMNGVFEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c1-5(7(10)11)6(9)3-2-4-8/h2-3H,1H2,(H,10,11).
What are the key properties of 5-cyano-2-methylidene-3-oxopent-4-enoic acid?
5-cyano-2-methylidene-3-oxopent-4-enoic acid has a molecular weight of 151.12 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methylidene-3-oxopent-4-enoic acid is sourced from PubChem (CID 173468727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).