(E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid

C9H9NO2 — CID 19995965

IUPAC(E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1cncc(/C=C/C(=O)O)c1
InChIInChI=1S/C9H9NO2/c1-7-4-8(6-10-5-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)/b3-2+
InChIKeySUGXXVWXQDDZFV-NSCUHMNNSA-N
MW163.18 g/mol
LogP1.49
Rot. Bonds2

About (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid

(E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 19995965) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid
PubChem CID19995965
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1cncc(/C=C/C(=O)O)c1
InChIInChI=1S/C9H9NO2/c1-7-4-8(6-10-5-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)/b3-2+
InChIKeySUGXXVWXQDDZFV-NSCUHMNNSA-N
XLogP1.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid (CID 19995965) is (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid is Cc1cncc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is SUGXXVWXQDDZFV-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-4-8(6-10-5-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 163.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 19995965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).