methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate

C14H12N2O4 — CID 7655862

IUPACmethyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2=C(C#N)CCO2)cc1
InChIInChI=1S/C14H12N2O4/c1-19-14(18)10-4-2-9(3-5-10)12(17)16-13-11(8-15)6-7-20-13/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyAGUBTIUHXFXFOH-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.36
Rot. Bonds3

About methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate

methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate (PubChem CID 7655862) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate
PubChem CID7655862
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2=C(C#N)CCO2)cc1
InChIInChI=1S/C14H12N2O4/c1-19-14(18)10-4-2-9(3-5-10)12(17)16-13-11(8-15)6-7-20-13/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyAGUBTIUHXFXFOH-UHFFFAOYSA-N
XLogP1.36
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(4-cyano-2,3-dihydrofuran-5-yl)benzamide
CID 7655795
N-(4-cyano-2,3-dihydrofuran-5-yl)-2,5-dimethylbenzamide
CID 7655966
N-(4-cyano-2,3-dihydrofuran-5-yl)-2-phenoxybenzamide
CID 7655952
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
methyl 4-(chlorocarbamoyl)benzoate
CID 87175338
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate (CID 7655862) is methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC2=C(C#N)CCO2)cc1.
What is the InChIKey of methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate?
The InChIKey is AGUBTIUHXFXFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-19-14(18)10-4-2-9(3-5-10)12(17)16-13-11(8-15)6-7-20-13/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate?
methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate has a molecular weight of 272.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyano-2,3-dihydrofuran-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 7655862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).