3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate

C13H12N2O3 — CID 61321172

IUPAC3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate
SMILESN#CCCCOC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C13H12N2O3/c14-5-1-2-6-17-13(16)12-8-9-7-10(15)3-4-11(9)18-12/h3-4,7-8H,1-2,6,15H2
InChIKeyRYIAKNCWYNDLFW-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.48
Rot. Bonds4

About 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate

3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate (PubChem CID 61321172) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate
PubChem CID61321172
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate
SMILESN#CCCCOC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C13H12N2O3/c14-5-1-2-6-17-13(16)12-8-9-7-10(15)3-4-11(9)18-12/h3-4,7-8H,1-2,6,15H2
InChIKeyRYIAKNCWYNDLFW-UHFFFAOYSA-N
XLogP2.48
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-benzofuran-2-carboxamide
CID 63284227
(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 61127110
pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
CID 62700525
(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321170
2-(1-methylimidazol-2-yl)ethyl 5-amino-1-benzofuran-2-carboxylate
CID 114531043
[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
CID 61320981
(3-chlorophenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321352
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate?
The IUPAC name of 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate (CID 61321172) is 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate is N#CCCCOC(=O)c1cc2cc(N)ccc2o1.
What is the InChIKey of 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate?
The InChIKey is RYIAKNCWYNDLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-5-1-2-6-17-13(16)12-8-9-7-10(15)3-4-11(9)18-12/h3-4,7-8H,1-2,6,15H2.
What are the key properties of 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate?
3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate is sourced from PubChem (CID 61321172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).