N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide

C13H14ClNO3 — CID 82166058

IUPACN-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)NC1CCOc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C13H14ClNO3/c1-8(16)15-11-4-5-18-13-3-2-9(6-10(11)13)12(17)7-14/h2-3,6,11H,4-5,7H2,1H3,(H,15,16)
InChIKeySGZKSTXUVNWQGA-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.07
Rot. Bonds3

About N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide

N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 82166058) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID82166058
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC NameN-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)NC1CCOc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C13H14ClNO3/c1-8(16)15-11-4-5-18-13-3-2-9(6-10(11)13)12(17)7-14/h2-3,6,11H,4-5,7H2,1H3,(H,15,16)
InChIKeySGZKSTXUVNWQGA-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
N-[6-(1-hydroxypentyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174599
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 108730842
N-[6-[hydroxy(oxolan-2-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174603
4-(ethylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105477435
N-[(4R)-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 69467433
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
N-[6-[amino(phenyl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174588
N-[6-[amino(oxolan-2-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174587
N-[8-(2-chloroacetyl)-6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82166069
N-[6-[amino(cyclohexyl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174592
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108730881

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 82166058) is N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide is CC(=O)NC1CCOc2ccc(C(=O)CCl)cc21.
What is the InChIKey of N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is SGZKSTXUVNWQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(16)15-11-4-5-18-13-3-2-9(6-10(11)13)12(17)7-14/h2-3,6,11H,4-5,7H2,1H3,(H,15,16).
What are the key properties of N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 267.71 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 82166058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).