(1-carboxy-3-chlorobutyl)azanium

C5H11ClNO2+ — CID 135075357

IUPAC(1-carboxy-3-chlorobutyl)azanium
SMILESCC(Cl)CC([NH3+])C(=O)O
InChIInChI=1S/C5H10ClNO2/c1-3(6)2-4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/p+1
InChIKeyRGNIDFUXHFKULB-UHFFFAOYSA-O
MW152.60 g/mol
LogP-0.30
Rot. Bonds3

About (1-carboxy-3-chlorobutyl)azanium

(1-carboxy-3-chlorobutyl)azanium (PubChem CID 135075357) has the molecular formula C5H11ClNO2+ and a molecular weight of 152.60 g/mol. Its IUPAC name is (1-carboxy-3-chlorobutyl)azanium.

Molecular Properties

Compound Name(1-carboxy-3-chlorobutyl)azanium
PubChem CID135075357
Molecular FormulaC5H11ClNO2+
Molecular Weight152.60 g/mol
Exact Mass152.05
IUPAC Name(1-carboxy-3-chlorobutyl)azanium
SMILESCC(Cl)CC([NH3+])C(=O)O
InChIInChI=1S/C5H10ClNO2/c1-3(6)2-4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/p+1
InChIKeyRGNIDFUXHFKULB-UHFFFAOYSA-O
XLogP-0.30
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.60
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (1-carboxy-3-chlorobutyl)azanium?
The IUPAC name of (1-carboxy-3-chlorobutyl)azanium (CID 135075357) is (1-carboxy-3-chlorobutyl)azanium.
What is the SMILES notation for (1-carboxy-3-chlorobutyl)azanium?
The canonical SMILES for (1-carboxy-3-chlorobutyl)azanium is CC(Cl)CC([NH3+])C(=O)O.
What is the InChIKey of (1-carboxy-3-chlorobutyl)azanium?
The InChIKey is RGNIDFUXHFKULB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10ClNO2/c1-3(6)2-4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/p+1.
What are the key properties of (1-carboxy-3-chlorobutyl)azanium?
(1-carboxy-3-chlorobutyl)azanium has a molecular weight of 152.60 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-3-chlorobutyl)azanium is sourced from PubChem (CID 135075357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).