methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate

C12H13NO3 — CID 135415749

IUPACmethyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(/C(C(=O)OC)=C(C)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-8(14)10(12(15)16-2)11(13)9-6-4-3-5-7-9/h3-7,13-14H,1-2H3/b10-8?,13-11+
InChIKeyYHHBUPZWQHUGGW-XRAJXRDMSA-N
MW219.24 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate

methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate (PubChem CID 135415749) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate
PubChem CID135415749
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(/C(C(=O)OC)=C(C)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-8(14)10(12(15)16-2)11(13)9-6-4-3-5-7-9/h3-7,13-14H,1-2H3/b10-8?,13-11+
InChIKeyYHHBUPZWQHUGGW-XRAJXRDMSA-N
XLogP2.06
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate (CID 135415749) is methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate is [H]/N=C(/C(C(=O)OC)=C(C)O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate?
The InChIKey is YHHBUPZWQHUGGW-XRAJXRDMSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)10(12(15)16-2)11(13)9-6-4-3-5-7-9/h3-7,13-14H,1-2H3/b10-8?,13-11+.
What are the key properties of methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate?
methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenecarboximidoyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135415749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).