methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate

C9H11NO3 — CID 57174115

IUPACmethyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate
SMILES[H]/N=C1\CCC(=O)C1C=CC(=O)OC
InChIInChI=1S/C9H11NO3/c1-13-9(12)5-2-6-7(10)3-4-8(6)11/h2,5-6,10H,3-4H2,1H3/b5-2?,10-7+
InChIKeyWVPJIXZHWATPMB-BFAFLQACSA-N
MW181.19 g/mol
LogP0.71
Rot. Bonds2

About methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate

methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate (PubChem CID 57174115) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate
PubChem CID57174115
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate
SMILES[H]/N=C1\CCC(=O)C1C=CC(=O)OC
InChIInChI=1S/C9H11NO3/c1-13-9(12)5-2-6-7(10)3-4-8(6)11/h2,5-6,10H,3-4H2,1H3/b5-2?,10-7+
InChIKeyWVPJIXZHWATPMB-BFAFLQACSA-N
XLogP0.71
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(2-imino-5-oxocyclopentyl)prop-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

Related Compounds

Methyl 4-acetyl-5-iminohex-2-enoate
CID 56621601
Methyl 4-ethanimidoyl-5-oxooct-2-enoate
CID 91448186

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate (CID 57174115) is methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate is [H]/N=C1\CCC(=O)C1C=CC(=O)OC.
What is the InChIKey of methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate?
The InChIKey is WVPJIXZHWATPMB-BFAFLQACSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)5-2-6-7(10)3-4-8(6)11/h2,5-6,10H,3-4H2,1H3/b5-2?,10-7+.
What are the key properties of methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate?
methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate has a molecular weight of 181.19 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate is sourced from PubChem (CID 57174115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).