methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate

C10H11NO4 — CID 101415512

IUPACmethyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate
SMILES[C-]#[N+]C1=CC(O)C(O)(/C=C/C(=O)OC)C1
InChIInChI=1S/C10H11NO4/c1-11-7-5-8(12)10(14,6-7)4-3-9(13)15-2/h3-5,8,12,14H,6H2,2H3/b4-3+
InChIKeyPUPIOROGIFQTCN-ONEGZZNKSA-N
MW209.20 g/mol
LogP0.01
Rot. Bonds2

About methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate

methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate (PubChem CID 101415512) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate
PubChem CID101415512
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate
SMILES[C-]#[N+]C1=CC(O)C(O)(/C=C/C(=O)OC)C1
InChIInChI=1S/C10H11NO4/c1-11-7-5-8(12)10(14,6-7)4-3-9(13)15-2/h3-5,8,12,14H,6H2,2H3/b4-3+
InChIKeyPUPIOROGIFQTCN-ONEGZZNKSA-N
XLogP0.01
TPSA71.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate (CID 101415512) is methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate is [C-]#[N+]C1=CC(O)C(O)(/C=C/C(=O)OC)C1.
What is the InChIKey of methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate?
The InChIKey is PUPIOROGIFQTCN-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11NO4/c1-11-7-5-8(12)10(14,6-7)4-3-9(13)15-2/h3-5,8,12,14H,6H2,2H3/b4-3+.
What are the key properties of methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate?
methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate has a molecular weight of 209.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1,2-dihydroxy-4-isocyanocyclopent-3-en-1-yl)prop-2-enoate is sourced from PubChem (CID 101415512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).