(2S)-2-azaniumyl-4-chloropent-4-enoate

C5H8ClNO2 — CID 25202061

IUPAC(2S)-2-azaniumyl-4-chloropent-4-enoate
SMILESC=C(Cl)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
InChIKeyWLZNZXQYFWOBGU-BYPYZUCNSA-N
MW149.58 g/mol
LogP-1.51
Rot. Bonds3

About (2S)-2-azaniumyl-4-chloropent-4-enoate

(2S)-2-azaniumyl-4-chloropent-4-enoate (PubChem CID 25202061) has the molecular formula C5H8ClNO2 and a molecular weight of 149.58 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-chloropent-4-enoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-chloropent-4-enoate
PubChem CID25202061
Molecular FormulaC5H8ClNO2
Molecular Weight149.58 g/mol
Exact Mass149.02
IUPAC Name(2S)-2-azaniumyl-4-chloropent-4-enoate
SMILESC=C(Cl)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
InChIKeyWLZNZXQYFWOBGU-BYPYZUCNSA-N
XLogP-1.51
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-chloropent-4-enoate?
The IUPAC name of (2S)-2-azaniumyl-4-chloropent-4-enoate (CID 25202061) is (2S)-2-azaniumyl-4-chloropent-4-enoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-chloropent-4-enoate?
The canonical SMILES for (2S)-2-azaniumyl-4-chloropent-4-enoate is C=C(Cl)C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-chloropent-4-enoate?
The InChIKey is WLZNZXQYFWOBGU-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-chloropent-4-enoate?
(2S)-2-azaniumyl-4-chloropent-4-enoate has a molecular weight of 149.58 g/mol, XLogP of -1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-chloropent-4-enoate is sourced from PubChem (CID 25202061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).