ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C10H14N2O3 — CID 135403970

IUPACethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C=N/O)c1C
InChIInChI=1S/C10H14N2O3/c1-4-15-10(13)9-6(2)8(5-11-14)7(3)12-9/h5,12,14H,4H2,1-3H3/b11-5+
InChIKeyNVDOQYLZBWQRSZ-VZUCSPMQSA-N
MW210.23 g/mol
LogP1.62
Rot. Bonds3

About ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 135403970) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID135403970
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nameethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C=N/O)c1C
InChIInChI=1S/C10H14N2O3/c1-4-15-10(13)9-6(2)8(5-11-14)7(3)12-9/h5,12,14H,4H2,1-3H3/b11-5+
InChIKeyNVDOQYLZBWQRSZ-VZUCSPMQSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 135403970) is ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C=N/O)c1C.
What is the InChIKey of ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NVDOQYLZBWQRSZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-15-10(13)9-6(2)8(5-11-14)7(3)12-9/h5,12,14H,4H2,1-3H3/b11-5+.
What are the key properties of ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-hydroxyiminomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135403970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).