methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate

C12H15NO3 — CID 101426555

IUPACmethyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate
SMILESCOC(=O)/C(=C\C(C)C)C(=O)c1ccc[nH]1
InChIInChI=1S/C12H15NO3/c1-8(2)7-9(12(15)16-3)11(14)10-5-4-6-13-10/h4-8,13H,1-3H3/b9-7-
InChIKeyKXFBXKYKPHVRQZ-CLFYSBASSA-N
MW221.26 g/mol
LogP1.95
Rot. Bonds4

About methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate

methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate (PubChem CID 101426555) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate
PubChem CID101426555
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate
SMILESCOC(=O)/C(=C\C(C)C)C(=O)c1ccc[nH]1
InChIInChI=1S/C12H15NO3/c1-8(2)7-9(12(15)16-3)11(14)10-5-4-6-13-10/h4-8,13H,1-3H3/b9-7-
InChIKeyKXFBXKYKPHVRQZ-CLFYSBASSA-N
XLogP1.95
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate?
The IUPAC name of methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate (CID 101426555) is methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate?
The canonical SMILES for methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate is COC(=O)/C(=C\C(C)C)C(=O)c1ccc[nH]1.
What is the InChIKey of methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate?
The InChIKey is KXFBXKYKPHVRQZ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)7-9(12(15)16-3)11(14)10-5-4-6-13-10/h4-8,13H,1-3H3/b9-7-.
What are the key properties of methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate?
methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate is sourced from PubChem (CID 101426555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).