(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid

C10H13NO3 — CID 58130699

IUPAC(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid
SMILES[C-]#[N+][C@](CC(=C)C)(CC(C)=O)C(=O)O
InChIInChI=1S/C10H13NO3/c1-7(2)5-10(11-4,9(13)14)6-8(3)12/h1,5-6H2,2-3H3,(H,13,14)/t10-/m1/s1
InChIKeyJSMJMLBZBXZCMB-SNVBAGLBSA-N
MW195.22 g/mol
LogP1.67
Rot. Bonds5

About (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid

(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid (PubChem CID 58130699) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid
PubChem CID58130699
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid
SMILES[C-]#[N+][C@](CC(=C)C)(CC(C)=O)C(=O)O
InChIInChI=1S/C10H13NO3/c1-7(2)5-10(11-4,9(13)14)6-8(3)12/h1,5-6H2,2-3H3,(H,13,14)/t10-/m1/s1
InChIKeyJSMJMLBZBXZCMB-SNVBAGLBSA-N
XLogP1.67
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid?
The IUPAC name of (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid (CID 58130699) is (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid.
What is the SMILES notation for (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid?
The canonical SMILES for (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid is [C-]#[N+][C@](CC(=C)C)(CC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid?
The InChIKey is JSMJMLBZBXZCMB-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(2)5-10(11-4,9(13)14)6-8(3)12/h1,5-6H2,2-3H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid?
(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid is sourced from PubChem (CID 58130699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).