(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone

C13H12ClNO2 — CID 114737132

IUPAC(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone
SMILESNC1(C(=O)c2cc3cc(Cl)ccc3o2)CCC1
InChIInChI=1S/C13H12ClNO2/c14-9-2-3-10-8(6-9)7-11(17-10)12(16)13(15)4-1-5-13/h2-3,6-7H,1,4-5,15H2
InChIKeyCKILJKSDWPEUCQ-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.15
Rot. Bonds2

About (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone

(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone (PubChem CID 114737132) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone
PubChem CID114737132
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone
SMILESNC1(C(=O)c2cc3cc(Cl)ccc3o2)CCC1
InChIInChI=1S/C13H12ClNO2/c14-9-2-3-10-8(6-9)7-11(17-10)12(16)13(15)4-1-5-13/h2-3,6-7H,1,4-5,15H2
InChIKeyCKILJKSDWPEUCQ-UHFFFAOYSA-N
XLogP3.15
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(aminomethyl)cyclobutyl]-1-(5-chloro-1-benzofuran-2-yl)ethanone
CID 114737146
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808619
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
(5-chloro-1-benzofuran-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 114885265
1-(5-chloro-1-benzofuran-2-yl)-2-pyrrolidin-2-ylethanone
CID 114736387
3-bicyclo[3.1.0]hexanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808599
[1-(aminomethyl)cyclobutyl]-(1-benzofuran-2-yl)methanone
CID 114737161
5-chloro-N-piperidin-1-yl-1-benzofuran-2-carboxamide
CID 9272241
5-chloro-N-cyclooctyl-1-benzofuran-2-carboxamide
CID 71662787
[1-(aminomethyl)cyclobutyl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 114737162

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone?
The IUPAC name of (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone (CID 114737132) is (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone?
The canonical SMILES for (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone is NC1(C(=O)c2cc3cc(Cl)ccc3o2)CCC1.
What is the InChIKey of (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone?
The InChIKey is CKILJKSDWPEUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-9-2-3-10-8(6-9)7-11(17-10)12(16)13(15)4-1-5-13/h2-3,6-7H,1,4-5,15H2.
What are the key properties of (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone?
(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone has a molecular weight of 249.70 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 114737132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).