methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate

C14H11ClN2O3 — CID 43775127

IUPACmethyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H11ClN2O3/c1-19-14(18)13-10(4-5-20-13)8-17-11-3-2-9(7-16)12(15)6-11/h2-6,17H,8H2,1H3
InChIKeyCJVQSILGTOWADK-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.20
Rot. Bonds4

About methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate

methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate (PubChem CID 43775127) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
PubChem CID43775127
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Namemethyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H11ClN2O3/c1-19-14(18)13-10(4-5-20-13)8-17-11-3-2-9(7-16)12(15)6-11/h2-6,17H,8H2,1H3
InChIKeyCJVQSILGTOWADK-UHFFFAOYSA-N
XLogP3.20
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
CID 63332980
methyl 3-[(4-propylanilino)methyl]furan-2-carboxylate
CID 43425046
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
CID 83081479
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
methyl 3-[[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]methyl]furan-2-carboxylate
CID 43790129
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
methyl 3-[(3-propoxyanilino)methyl]furan-2-carboxylate
CID 43435817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate (CID 43775127) is methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate?
The InChIKey is CJVQSILGTOWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-19-14(18)13-10(4-5-20-13)8-17-11-3-2-9(7-16)12(15)6-11/h2-6,17H,8H2,1H3.
What are the key properties of methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate?
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate has a molecular weight of 290.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43775127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).