2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride

C15H19Cl2NO3 — CID 121376990

IUPAC2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride
SMILESCC(=O)Nc1c(C(=O)O)cc(Cl)cc1C1CCCCC1.Cl
InChIInChI=1S/C15H18ClNO3.ClH/c1-9(18)17-14-12(10-5-3-2-4-6-10)7-11(16)8-13(14)15(19)20;/h7-8,10H,2-6H2,1H3,(H,17,18)(H,19,20);1H
InChIKeyQRNFXNNZXIIHCG-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.47
Rot. Bonds3

About 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride

2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride (PubChem CID 121376990) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride
PubChem CID121376990
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride
SMILESCC(=O)Nc1c(C(=O)O)cc(Cl)cc1C1CCCCC1.Cl
InChIInChI=1S/C15H18ClNO3.ClH/c1-9(18)17-14-12(10-5-3-2-4-6-10)7-11(16)8-13(14)15(19)20;/h7-8,10H,2-6H2,1H3,(H,17,18)(H,19,20);1H
InChIKeyQRNFXNNZXIIHCG-UHFFFAOYSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride?
The IUPAC name of 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride (CID 121376990) is 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride.
What is the SMILES notation for 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride?
The canonical SMILES for 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride is CC(=O)Nc1c(C(=O)O)cc(Cl)cc1C1CCCCC1.Cl.
What is the InChIKey of 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride?
The InChIKey is QRNFXNNZXIIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3.ClH/c1-9(18)17-14-12(10-5-3-2-4-6-10)7-11(16)8-13(14)15(19)20;/h7-8,10H,2-6H2,1H3,(H,17,18)(H,19,20);1H.
What are the key properties of 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride?
2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride has a molecular weight of 332.23 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride is sourced from PubChem (CID 121376990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).