2-cyanobutanedioic acid;prop-1-ene

C8H11NO4 — CID 87687886

IUPAC2-cyanobutanedioic acid;prop-1-ene
SMILESC=CC.N#CC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H5NO4.C3H6/c6-2-3(5(9)10)1-4(7)8;1-3-2/h3H,1H2,(H,7,8)(H,9,10);3H,1H2,2H3
InChIKeyANNZFWZRCQDVOK-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.88
Rot. Bonds3

About 2-cyanobutanedioic acid;prop-1-ene

2-cyanobutanedioic acid;prop-1-ene (PubChem CID 87687886) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-cyanobutanedioic acid;prop-1-ene.

Molecular Properties

Compound Name2-cyanobutanedioic acid;prop-1-ene
PubChem CID87687886
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-cyanobutanedioic acid;prop-1-ene
SMILESC=CC.N#CC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H5NO4.C3H6/c6-2-3(5(9)10)1-4(7)8;1-3-2/h3H,1H2,(H,7,8)(H,9,10);3H,1H2,2H3
InChIKeyANNZFWZRCQDVOK-UHFFFAOYSA-N
XLogP0.88
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dicyanopent-4-enoic acid
CID 14709476
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
2-cyano-3-(methylamino)propanoic acid
CID 83694217
3,3-dicyanopropanoic acid
CID 22288491
2,9-dicyanodecanedioic acid
CID 88775041
2-hydroxyacetic acid;prop-1-ene
CID 19035670
2-hydroxyacetic acid;tris(prop-1-ene)
CID 159374774
azane;3-cyanopentanedioic acid
CID 175179409
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787
2-cyanononadecanoic acid
CID 87316687

Frequently Asked Questions

What is the IUPAC name of 2-cyanobutanedioic acid;prop-1-ene?
The IUPAC name of 2-cyanobutanedioic acid;prop-1-ene (CID 87687886) is 2-cyanobutanedioic acid;prop-1-ene.
What is the SMILES notation for 2-cyanobutanedioic acid;prop-1-ene?
The canonical SMILES for 2-cyanobutanedioic acid;prop-1-ene is C=CC.N#CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-cyanobutanedioic acid;prop-1-ene?
The InChIKey is ANNZFWZRCQDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4.C3H6/c6-2-3(5(9)10)1-4(7)8;1-3-2/h3H,1H2,(H,7,8)(H,9,10);3H,1H2,2H3.
What are the key properties of 2-cyanobutanedioic acid;prop-1-ene?
2-cyanobutanedioic acid;prop-1-ene has a molecular weight of 185.18 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobutanedioic acid;prop-1-ene is sourced from PubChem (CID 87687886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).