but-2-enoic acid;N-methylmethanamine;hydrochloride

C6H14ClNO2 — CID 173091669

IUPACbut-2-enoic acid;N-methylmethanamine;hydrochloride
SMILESCC=CC(=O)O.CNC.Cl
InChIInChI=1S/C4H6O2.C2H7N.ClH/c1-2-3-4(5)6;1-3-2;/h2-3H,1H3,(H,5,6);3H,1-2H3;1H
InChIKeyCNGHLOIDOLKQSD-UHFFFAOYSA-N
MW167.64 g/mol
LogP0.90
Rot. Bonds1

About but-2-enoic acid;N-methylmethanamine;hydrochloride

but-2-enoic acid;N-methylmethanamine;hydrochloride (PubChem CID 173091669) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is but-2-enoic acid;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Namebut-2-enoic acid;N-methylmethanamine;hydrochloride
PubChem CID173091669
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Namebut-2-enoic acid;N-methylmethanamine;hydrochloride
SMILESCC=CC(=O)O.CNC.Cl
InChIInChI=1S/C4H6O2.C2H7N.ClH/c1-2-3-4(5)6;1-3-2;/h2-3H,1H3,(H,5,6);3H,1-2H3;1H
InChIKeyCNGHLOIDOLKQSD-UHFFFAOYSA-N
XLogP0.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enoic acid
CID 637090
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
but-2-enoic acid;formic acid
CID 53399155
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473
but-2-enoic acid;pentan-3-one
CID 173308572
but-2-enoic acid;tetracosane
CID 159276528
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;N-methylmethanamine;hydrochloride?
The IUPAC name of but-2-enoic acid;N-methylmethanamine;hydrochloride (CID 173091669) is but-2-enoic acid;N-methylmethanamine;hydrochloride.
What is the SMILES notation for but-2-enoic acid;N-methylmethanamine;hydrochloride?
The canonical SMILES for but-2-enoic acid;N-methylmethanamine;hydrochloride is CC=CC(=O)O.CNC.Cl.
What is the InChIKey of but-2-enoic acid;N-methylmethanamine;hydrochloride?
The InChIKey is CNGHLOIDOLKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H7N.ClH/c1-2-3-4(5)6;1-3-2;/h2-3H,1H3,(H,5,6);3H,1-2H3;1H.
What are the key properties of but-2-enoic acid;N-methylmethanamine;hydrochloride?
but-2-enoic acid;N-methylmethanamine;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 173091669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).