methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate

C16H16N2O2 — CID 135513668

IUPACmethyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(c2ccccc2C=[N+]=[N-])CCC1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)10-9-12-6-4-8-14(12)15-7-3-2-5-13(15)11-18-17/h2-3,5,7,9-11H,4,6,8H2,1H3/b10-9+
InChIKeyVIICQFZTBFCAQC-MDZDMXLPSA-N
MW268.32 g/mol
LogP3.00
Rot. Bonds4

About methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate

methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate (PubChem CID 135513668) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate
PubChem CID135513668
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(c2ccccc2C=[N+]=[N-])CCC1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)10-9-12-6-4-8-14(12)15-7-3-2-5-13(15)11-18-17/h2-3,5,7,9-11H,4,6,8H2,1H3/b10-9+
InChIKeyVIICQFZTBFCAQC-MDZDMXLPSA-N
XLogP3.00
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]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

2-[2-[(E)-prop-1-enyl]cyclopenten-1-yl]benzaldehyde
CID 10822441
methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
CID 101391920
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
CID 13449438
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-[2-[bis(2-hydroxyethyl)amino]phenyl]prop-2-enoate
CID 5473930
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate
CID 164678380
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate (CID 135513668) is methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate is COC(=O)/C=C/C1=C(c2ccccc2C=[N+]=[N-])CCC1.
What is the InChIKey of methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate?
The InChIKey is VIICQFZTBFCAQC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-16(19)10-9-12-6-4-8-14(12)15-7-3-2-5-13(15)11-18-17/h2-3,5,7,9-11H,4,6,8H2,1H3/b10-9+.
What are the key properties of methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate?
methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate has a molecular weight of 268.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate is sourced from PubChem (CID 135513668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).