N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide

C11H12ClNO2 — CID 63744532

IUPACN-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(NCCCl)c1ccc2c(c1)COC2
InChIInChI=1S/C11H12ClNO2/c12-3-4-13-11(14)8-1-2-9-6-15-7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,13,14)
InChIKeyBCCVILNGUOLPAY-UHFFFAOYSA-N
MW225.67 g/mol
LogP1.69
Rot. Bonds3

About N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide

N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 63744532) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID63744532
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC NameN-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(NCCCl)c1ccc2c(c1)COC2
InChIInChI=1S/C11H12ClNO2/c12-3-4-13-11(14)8-1-2-9-6-15-7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,13,14)
InChIKeyBCCVILNGUOLPAY-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 106846002
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
N-(4-aminobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732460
N-(3-hydroxypentyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 113259378
N-prop-2-enyl-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192019
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
CID 49192128
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 107231658
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647
N-(3-amino-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732267
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 103843199
methyl 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103958226

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide (CID 63744532) is N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide is O=C(NCCCl)c1ccc2c(c1)COC2.
What is the InChIKey of N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is BCCVILNGUOLPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-3-4-13-11(14)8-1-2-9-6-15-7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,13,14).
What are the key properties of N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 225.67 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 63744532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).