(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid

C13H14N2O3 — CID 109374970

IUPAC(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid
SMILESCC1CC1C(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C13H14N2O3/c1-8-7-10(8)13(18)15-11-4-2-3-9(14-11)5-6-12(16)17/h2-6,8,10H,7H2,1H3,(H,16,17)(H,14,15,18)/b6-5+
InChIKeyDUSVYSCNJLXRDJ-AATRIKPKSA-N
MW246.27 g/mol
LogP1.77
Rot. Bonds4

About (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 109374970) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid
PubChem CID109374970
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid
SMILESCC1CC1C(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C13H14N2O3/c1-8-7-10(8)13(18)15-11-4-2-3-9(14-11)5-6-12(16)17/h2-6,8,10H,7H2,1H3,(H,16,17)(H,14,15,18)/b6-5+
InChIKeyDUSVYSCNJLXRDJ-AATRIKPKSA-N
XLogP1.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid (CID 109374970) is (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid is CC1CC1C(=O)Nc1cccc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DUSVYSCNJLXRDJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-7-10(8)13(18)15-11-4-2-3-9(14-11)5-6-12(16)17/h2-6,8,10H,7H2,1H3,(H,16,17)(H,14,15,18)/b6-5+.
What are the key properties of (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 109374970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).