(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid

C10H8N2O3 — CID 118142937

IUPAC(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid
SMILESCOc1cccc(/C=C(\C#N)C(=O)O)n1
InChIInChI=1S/C10H8N2O3/c1-15-9-4-2-3-8(12-9)5-7(6-11)10(13)14/h2-5H,1H3,(H,13,14)/b7-5+
InChIKeyNHVDPDAIPVNGKV-FNORWQNLSA-N
MW204.18 g/mol
LogP1.08
Rot. Bonds3

About (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid

(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid (PubChem CID 118142937) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid
PubChem CID118142937
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid
SMILESCOc1cccc(/C=C(\C#N)C(=O)O)n1
InChIInChI=1S/C10H8N2O3/c1-15-9-4-2-3-8(12-9)5-7(6-11)10(13)14/h2-5H,1H3,(H,13,14)/b7-5+
InChIKeyNHVDPDAIPVNGKV-FNORWQNLSA-N
XLogP1.08
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.08
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 (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid (CID 118142937) is (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid is COc1cccc(/C=C(\C#N)C(=O)O)n1.
What is the InChIKey of (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid?
The InChIKey is NHVDPDAIPVNGKV-FNORWQNLSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-9-4-2-3-8(12-9)5-7(6-11)10(13)14/h2-5H,1H3,(H,13,14)/b7-5+.
What are the key properties of (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid?
(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 118142937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).