(E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester

C9H10F2N2O4 — CID 86699715

IUPAC5-O-ethyl 1-O-methyl (E)-4-diazo-3-(difluoromethyl)pent-2-enedioate
SMILESCCOC(=O)C(=[N+]=[N-])/C(=C\C(=O)OC)/C(F)F
InChIInChI=1S/C9H10F2N2O4/c1-3-17-9(15)7(13-12)5(8(10)11)4-6(14)16-2/h4,8H,3H2,1-2H3/b5-4+
InChIKeyBFDOHZADSLTIAV-SNAWJCMRSA-N
MW248.18 g/mol
LogP1.50
Rot. Bonds7

About (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester

(E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester (PubChem CID 86699715) has the molecular formula C9H10F2N2O4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (E)-4-diazo-3-(difluoromethyl)pent-2-enedioate.

Molecular Properties

Compound Name(E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester
PubChem CID86699715
Molecular FormulaC9H10F2N2O4
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name5-O-ethyl 1-O-methyl (E)-4-diazo-3-(difluoromethyl)pent-2-enedioate
SMILESCCOC(=O)C(=[N+]=[N-])/C(=C\C(=O)OC)/C(F)F
InChIInChI=1S/C9H10F2N2O4/c1-3-17-9(15)7(13-12)5(8(10)11)4-6(14)16-2/h4,8H,3H2,1-2H3/b5-4+
InChIKeyBFDOHZADSLTIAV-SNAWJCMRSA-N
XLogP1.50
TPSA54.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity386

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester?
The IUPAC name of (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester (CID 86699715) is 5-O-ethyl 1-O-methyl (E)-4-diazo-3-(difluoromethyl)pent-2-enedioate.
What is the SMILES notation for (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester?
The canonical SMILES for (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester is CCOC(=O)C(=[N+]=[N-])/C(=C\C(=O)OC)/C(F)F.
What is the InChIKey of (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester?
The InChIKey is BFDOHZADSLTIAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H10F2N2O4/c1-3-17-9(15)7(13-12)5(8(10)11)4-6(14)16-2/h4,8H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester?
(E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester has a molecular weight of 248.18 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester is sourced from PubChem (CID 86699715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).