2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide

C13H12ClNO2 — CID 53416815

IUPAC2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide
SMILESCN(C(=O)CCl)c1cccc2c(O)cccc12
InChIInChI=1S/C13H12ClNO2/c1-15(13(17)8-14)11-6-2-5-10-9(11)4-3-7-12(10)16/h2-7,16H,8H2,1H3
InChIKeyCWIHIURSQWLLRR-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.75
Rot. Bonds2

About 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide

2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide (PubChem CID 53416815) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide
PubChem CID53416815
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide
SMILESCN(C(=O)CCl)c1cccc2c(O)cccc12
InChIInChI=1S/C13H12ClNO2/c1-15(13(17)8-14)11-6-2-5-10-9(11)4-3-7-12(10)16/h2-7,16H,8H2,1H3
InChIKeyCWIHIURSQWLLRR-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide?
The IUPAC name of 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide (CID 53416815) is 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide?
The canonical SMILES for 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide is CN(C(=O)CCl)c1cccc2c(O)cccc12.
What is the InChIKey of 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide?
The InChIKey is CWIHIURSQWLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-15(13(17)8-14)11-6-2-5-10-9(11)4-3-7-12(10)16/h2-7,16H,8H2,1H3.
What are the key properties of 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide?
2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide has a molecular weight of 249.70 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-hydroxynaphthalen-1-yl)-N-methylacetamide is sourced from PubChem (CID 53416815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).