ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate

C12H11FN2O4 — CID 135045533

IUPACethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate
SMILES[C-]#[N+]C(Cc1ccc(F)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C12H11FN2O4/c1-3-19-12(16)10(14-2)6-8-4-5-9(13)11(7-8)15(17)18/h4-5,7,10H,3,6H2,1H3
InChIKeyDNYWVHWBJGAPGQ-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate

ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate (PubChem CID 135045533) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate
PubChem CID135045533
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Nameethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate
SMILES[C-]#[N+]C(Cc1ccc(F)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C12H11FN2O4/c1-3-19-12(16)10(14-2)6-8-4-5-9(13)11(7-8)15(17)18/h4-5,7,10H,3,6H2,1H3
InChIKeyDNYWVHWBJGAPGQ-UHFFFAOYSA-N
XLogP2.13
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate?
The IUPAC name of ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate (CID 135045533) is ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate.
What is the SMILES notation for ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate?
The canonical SMILES for ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate is [C-]#[N+]C(Cc1ccc(F)c([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate?
The InChIKey is DNYWVHWBJGAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-3-19-12(16)10(14-2)6-8-4-5-9(13)11(7-8)15(17)18/h4-5,7,10H,3,6H2,1H3.
What are the key properties of ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate?
ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate has a molecular weight of 266.23 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate is sourced from PubChem (CID 135045533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).