naphthalen-1-yl 2-chloroacetate

C12H9ClO2 — CID 588968

IUPACnaphthalen-1-yl 2-chloroacetate
SMILESO=C(CCl)Oc1cccc2ccccc12
InChIInChI=1S/C12H9ClO2/c13-8-12(14)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2
InChIKeyDWBLFPDQJHUECH-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.98
Rot. Bonds2

About naphthalen-1-yl 2-chloroacetate

naphthalen-1-yl 2-chloroacetate (PubChem CID 588968) has the molecular formula C12H9ClO2 and a molecular weight of 220.66 g/mol. Its IUPAC name is naphthalen-1-yl 2-chloroacetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-chloroacetate
PubChem CID588968
Molecular FormulaC12H9ClO2
Molecular Weight220.66 g/mol
Exact Mass220.03
IUPAC Namenaphthalen-1-yl 2-chloroacetate
SMILESO=C(CCl)Oc1cccc2ccccc12
InChIInChI=1S/C12H9ClO2/c13-8-12(14)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2
InChIKeyDWBLFPDQJHUECH-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dinaphthalen-1-yl dodecanedioate
CID 14512922
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
naphthalen-1-yl 2-(1-hydroxycyclopentyl)acetate
CID 91093262
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
naphthalen-1-yl prop-2-enoate
CID 10192638
naphthalen-1-yl N-methylcarbamate
CID 23447097
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-chloroacetate?
The IUPAC name of naphthalen-1-yl 2-chloroacetate (CID 588968) is naphthalen-1-yl 2-chloroacetate.
What is the SMILES notation for naphthalen-1-yl 2-chloroacetate?
The canonical SMILES for naphthalen-1-yl 2-chloroacetate is O=C(CCl)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-chloroacetate?
The InChIKey is DWBLFPDQJHUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2/c13-8-12(14)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2.
What are the key properties of naphthalen-1-yl 2-chloroacetate?
naphthalen-1-yl 2-chloroacetate has a molecular weight of 220.66 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-chloroacetate is sourced from PubChem (CID 588968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).