benzyl(carboxymethyl)azanium chloride

C9H12ClNO2 — CID 11333142

IUPACbenzyl(carboxymethyl)azanium chloride
SMILESO=C(O)C[NH2+]Cc1ccccc1.[Cl-]
InChIInChI=1S/C9H11NO2.ClH/c11-9(12)7-10-6-8-4-2-1-3-5-8;/h1-5,10H,6-7H2,(H,11,12);1H
InChIKeyBUZJPENZWLUHJD-UHFFFAOYSA-N
MW201.65 g/mol
LogP-3.16
Rot. Bonds4

About benzyl(carboxymethyl)azanium chloride

benzyl(carboxymethyl)azanium chloride (PubChem CID 11333142) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is benzyl(carboxymethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl(carboxymethyl)azanium chloride
PubChem CID11333142
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Namebenzyl(carboxymethyl)azanium chloride
SMILESO=C(O)C[NH2+]Cc1ccccc1.[Cl-]
InChIInChI=1S/C9H11NO2.ClH/c11-9(12)7-10-6-8-4-2-1-3-5-8;/h1-5,10H,6-7H2,(H,11,12);1H
InChIKeyBUZJPENZWLUHJD-UHFFFAOYSA-N
XLogP-3.16
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 5-3.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzyl(carboxymethyl)azanium chloride?
The IUPAC name of benzyl(carboxymethyl)azanium chloride (CID 11333142) is benzyl(carboxymethyl)azanium chloride.
What is the SMILES notation for benzyl(carboxymethyl)azanium chloride?
The canonical SMILES for benzyl(carboxymethyl)azanium chloride is O=C(O)C[NH2+]Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl(carboxymethyl)azanium chloride?
The InChIKey is BUZJPENZWLUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c11-9(12)7-10-6-8-4-2-1-3-5-8;/h1-5,10H,6-7H2,(H,11,12);1H.
What are the key properties of benzyl(carboxymethyl)azanium chloride?
benzyl(carboxymethyl)azanium chloride has a molecular weight of 201.65 g/mol, XLogP of -3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(carboxymethyl)azanium chloride is sourced from PubChem (CID 11333142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).