2-chloroacetic acid;N,N-dimethylmethanamine

C5H12ClNO2 — CID 87770829

IUPAC2-chloroacetic acid;N,N-dimethylmethanamine
SMILESCN(C)C.O=C(O)CCl
InChIInChI=1S/C3H9N.C2H3ClO2/c1-4(2)3;3-1-2(4)5/h1-3H3;1H2,(H,4,5)
InChIKeyIXQFWXMKIUBNQG-UHFFFAOYSA-N
MW153.61 g/mol
LogP0.49
Rot. Bonds1

About 2-chloroacetic acid;N,N-dimethylmethanamine

2-chloroacetic acid;N,N-dimethylmethanamine (PubChem CID 87770829) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is 2-chloroacetic acid;N,N-dimethylmethanamine.

Molecular Properties

Compound Name2-chloroacetic acid;N,N-dimethylmethanamine
PubChem CID87770829
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Name2-chloroacetic acid;N,N-dimethylmethanamine
SMILESCN(C)C.O=C(O)CCl
InChIInChI=1S/C3H9N.C2H3ClO2/c1-4(2)3;3-1-2(4)5/h1-3H3;1H2,(H,4,5)
InChIKeyIXQFWXMKIUBNQG-UHFFFAOYSA-N
XLogP0.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-chloroacetic acid
CID 87108271
2-chloroacetic acid;silver
CID 87585147
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170
sodium;2-chloroacetic acid;trimethylsilanide
CID 159860782
bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
2-chloroacetic acid;N,N-dimethyldodecan-1-amine
CID 71300539
2-chloroacetic acid;2-methoxyacetic acid
CID 162031776
azane;2-chloroacetic acid;heptadecane
CID 174502189
2-aminoacetic acid;azane;2-chloroacetic acid
CID 174899372
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
2-chloroacetic acid;methylsulfonyl methanesulfonate
CID 87115787

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;N,N-dimethylmethanamine?
The IUPAC name of 2-chloroacetic acid;N,N-dimethylmethanamine (CID 87770829) is 2-chloroacetic acid;N,N-dimethylmethanamine.
What is the SMILES notation for 2-chloroacetic acid;N,N-dimethylmethanamine?
The canonical SMILES for 2-chloroacetic acid;N,N-dimethylmethanamine is CN(C)C.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;N,N-dimethylmethanamine?
The InChIKey is IXQFWXMKIUBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.C2H3ClO2/c1-4(2)3;3-1-2(4)5/h1-3H3;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;N,N-dimethylmethanamine?
2-chloroacetic acid;N,N-dimethylmethanamine has a molecular weight of 153.61 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;N,N-dimethylmethanamine is sourced from PubChem (CID 87770829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).