methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate

C10H7FN2O4 — CID 146169237

IUPACmethyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7FN2O4/c1-17-9(14)10(11)8(12-10)6-2-4-7(5-3-6)13(15)16/h2-5H,1H3
InChIKeyPOAYNDGHFMQTRL-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate

methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate (PubChem CID 146169237) has the molecular formula C10H7FN2O4 and a molecular weight of 238.17 g/mol. Its IUPAC name is methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate
PubChem CID146169237
Molecular FormulaC10H7FN2O4
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Namemethyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7FN2O4/c1-17-9(14)10(11)8(12-10)6-2-4-7(5-3-6)13(15)16/h2-5H,1H3
InChIKeyPOAYNDGHFMQTRL-UHFFFAOYSA-N
XLogP1.24
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate?
The IUPAC name of methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate (CID 146169237) is methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate.
What is the SMILES notation for methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate?
The canonical SMILES for methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate?
The InChIKey is POAYNDGHFMQTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O4/c1-17-9(14)10(11)8(12-10)6-2-4-7(5-3-6)13(15)16/h2-5H,1H3.
What are the key properties of methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate?
methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate has a molecular weight of 238.17 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate is sourced from PubChem (CID 146169237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).