benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate

C11H11NO4 — CID 135437898

IUPACbenzyl (E)-3-hydroxy-2-nitrosobut-2-enoate
SMILESC/C(O)=C(\N=O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO4/c1-8(13)10(12-15)11(14)16-7-9-5-3-2-4-6-9/h2-6,13H,7H2,1H3/b10-8+
InChIKeyQQGUIPAZEXTTQI-CSKARUKUSA-N
MW221.21 g/mol
LogP2.29
Rot. Bonds4

About benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate

benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate (PubChem CID 135437898) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-hydroxy-2-nitrosobut-2-enoate
PubChem CID135437898
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namebenzyl (E)-3-hydroxy-2-nitrosobut-2-enoate
SMILESC/C(O)=C(\N=O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO4/c1-8(13)10(12-15)11(14)16-7-9-5-3-2-4-6-9/h2-6,13H,7H2,1H3/b10-8+
InChIKeyQQGUIPAZEXTTQI-CSKARUKUSA-N
XLogP2.29
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The IUPAC name of benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate (CID 135437898) is benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate.
What is the SMILES notation for benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The canonical SMILES for benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate is C/C(O)=C(\N=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The InChIKey is QQGUIPAZEXTTQI-CSKARUKUSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(13)10(12-15)11(14)16-7-9-5-3-2-4-6-9/h2-6,13H,7H2,1H3/b10-8+.
What are the key properties of benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-hydroxy-2-nitrosobut-2-enoate is sourced from PubChem (CID 135437898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).