2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid

C10H11N3O2 — CID 77112342

IUPAC2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid
SMILESCCCn1cncc1C=C(C#N)C(=O)O
InChIInChI=1S/C10H11N3O2/c1-2-3-13-7-12-6-9(13)4-8(5-11)10(14)15/h4,6-7H,2-3H2,1H3,(H,14,15)
InChIKeyRNBRGTVPOHUZNI-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.28
Rot. Bonds4

About 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid

2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid (PubChem CID 77112342) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid
PubChem CID77112342
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid
SMILESCCCn1cncc1C=C(C#N)C(=O)O
InChIInChI=1S/C10H11N3O2/c1-2-3-13-7-12-6-9(13)4-8(5-11)10(14)15/h4,6-7H,2-3H2,1H3,(H,14,15)
InChIKeyRNBRGTVPOHUZNI-UHFFFAOYSA-N
XLogP1.28
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid (CID 77112342) is 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid is CCCn1cncc1C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is RNBRGTVPOHUZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-3-13-7-12-6-9(13)4-8(5-11)10(14)15/h4,6-7H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid?
2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 205.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 77112342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).