ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate

C13H11FN2O3 — CID 177430018

IUPACethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\c1cccc(F)c1
InChIInChI=1S/C13H11FN2O3/c1-2-19-13(18)16-12(17)10(8-15)6-9-4-3-5-11(14)7-9/h3-7H,2H2,1H3,(H,16,17,18)/b10-6-
InChIKeyYLDOWCAPFYGMTH-POHAHGRESA-N
MW262.24 g/mol
LogP2.01
Rot. Bonds3

About ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate (PubChem CID 177430018) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
PubChem CID177430018
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Nameethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\c1cccc(F)c1
InChIInChI=1S/C13H11FN2O3/c1-2-19-13(18)16-12(17)10(8-15)6-9-4-3-5-11(14)7-9/h3-7H,2H2,1H3,(H,16,17,18)/b10-6-
InChIKeyYLDOWCAPFYGMTH-POHAHGRESA-N
XLogP2.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
CID 4136731
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate (CID 177430018) is ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\c1cccc(F)c1.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate?
The InChIKey is YLDOWCAPFYGMTH-POHAHGRESA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-2-19-13(18)16-12(17)10(8-15)6-9-4-3-5-11(14)7-9/h3-7H,2H2,1H3,(H,16,17,18)/b10-6-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate has a molecular weight of 262.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 177430018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).