2-(3-chloronaphthalen-1-yl)iminoacetic acid

C12H8ClNO2 — CID 154296198

IUPAC2-(3-chloronaphthalen-1-yl)iminoacetic acid
SMILESO=C(O)/C=N/c1cc(Cl)cc2ccccc12
InChIInChI=1S/C12H8ClNO2/c13-9-5-8-3-1-2-4-10(8)11(6-9)14-7-12(15)16/h1-7H,(H,15,16)/b14-7+
InChIKeySCLHNFYGIDRFDJ-VGOFMYFVSA-N
MW233.65 g/mol
LogP3.28
Rot. Bonds2

About 2-(3-chloronaphthalen-1-yl)iminoacetic acid

2-(3-chloronaphthalen-1-yl)iminoacetic acid (PubChem CID 154296198) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is 2-(3-chloronaphthalen-1-yl)iminoacetic acid.

Molecular Properties

Compound Name2-(3-chloronaphthalen-1-yl)iminoacetic acid
PubChem CID154296198
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name2-(3-chloronaphthalen-1-yl)iminoacetic acid
SMILESO=C(O)/C=N/c1cc(Cl)cc2ccccc12
InChIInChI=1S/C12H8ClNO2/c13-9-5-8-3-1-2-4-10(8)11(6-9)14-7-12(15)16/h1-7H,(H,15,16)/b14-7+
InChIKeySCLHNFYGIDRFDJ-VGOFMYFVSA-N
XLogP3.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloronaphthalen-1-yl)iminoacetic acid?
The IUPAC name of 2-(3-chloronaphthalen-1-yl)iminoacetic acid (CID 154296198) is 2-(3-chloronaphthalen-1-yl)iminoacetic acid.
What is the SMILES notation for 2-(3-chloronaphthalen-1-yl)iminoacetic acid?
The canonical SMILES for 2-(3-chloronaphthalen-1-yl)iminoacetic acid is O=C(O)/C=N/c1cc(Cl)cc2ccccc12.
What is the InChIKey of 2-(3-chloronaphthalen-1-yl)iminoacetic acid?
The InChIKey is SCLHNFYGIDRFDJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-9-5-8-3-1-2-4-10(8)11(6-9)14-7-12(15)16/h1-7H,(H,15,16)/b14-7+.
What are the key properties of 2-(3-chloronaphthalen-1-yl)iminoacetic acid?
2-(3-chloronaphthalen-1-yl)iminoacetic acid has a molecular weight of 233.65 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloronaphthalen-1-yl)iminoacetic acid is sourced from PubChem (CID 154296198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).