5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane

C12H16ClNO2 — CID 159655491

IUPAC5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane
SMILESCCl.NC1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO2.CH3Cl/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10;1-2/h4-6,10H,1-3,12H2,(H,13,14);1H3
InChIKeyMSCSOQKJAXIMSE-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.58
Rot. Bonds1

About 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane

5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane (PubChem CID 159655491) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane.

Molecular Properties

Compound Name5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane
PubChem CID159655491
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane
SMILESCCl.NC1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO2.CH3Cl/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10;1-2/h4-6,10H,1-3,12H2,(H,13,14);1H3
InChIKeyMSCSOQKJAXIMSE-UHFFFAOYSA-N
XLogP2.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.58
H-Bond Donors ≤ 52
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 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane?
The IUPAC name of 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane (CID 159655491) is 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane.
What is the SMILES notation for 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane?
The canonical SMILES for 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane is CCl.NC1CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane?
The InChIKey is MSCSOQKJAXIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.CH3Cl/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10;1-2/h4-6,10H,1-3,12H2,(H,13,14);1H3.
What are the key properties of 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane?
5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane has a molecular weight of 241.72 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane is sourced from PubChem (CID 159655491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).