(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid

C4H4Cl3NO2 — CID 88673838

IUPAC(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid
SMILESN/C(=C\C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C4H4Cl3NO2/c5-4(6,7)1-2(8)3(9)10/h1H,8H2,(H,9,10)/b2-1-
InChIKeyCIRRLUXADTUNAO-UPHRSURJSA-N
MW204.44 g/mol
LogP1.28
Rot. Bonds1

About (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid

(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid (PubChem CID 88673838) has the molecular formula C4H4Cl3NO2 and a molecular weight of 204.44 g/mol. Its IUPAC name is (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid
PubChem CID88673838
Molecular FormulaC4H4Cl3NO2
Molecular Weight204.44 g/mol
Exact Mass202.93
IUPAC Name(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid
SMILESN/C(=C\C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C4H4Cl3NO2/c5-4(6,7)1-2(8)3(9)10/h1H,8H2,(H,9,10)/b2-1-
InChIKeyCIRRLUXADTUNAO-UPHRSURJSA-N
XLogP1.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid
CID 166524488
(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
[(Z)-3-amino-3-carboxyprop-2-enylidene]azanium
CID 168910812
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
carbonic acid;oxamic acid
CID 87882042
2-amino-5-chlorohexa-2,4-dienedioic acid
CID 25203528
2-amino-4-(3-chlorophenyl)-4-methylpent-2-enoic acid
CID 67726133
2,2,2-trichloroacetamide
CID 71309866
2-amino-4-imino-4-methoxybut-2-enoic acid
CID 174379959
(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid
CID 146638174
(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
CID 173298655
CID 87918969
CID 87918969

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid?
The IUPAC name of (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid (CID 88673838) is (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid?
The canonical SMILES for (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid is N/C(=C\C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid?
The InChIKey is CIRRLUXADTUNAO-UPHRSURJSA-N. The full InChI is InChI=1S/C4H4Cl3NO2/c5-4(6,7)1-2(8)3(9)10/h1H,8H2,(H,9,10)/b2-1-.
What are the key properties of (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid?
(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid has a molecular weight of 204.44 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4,4,4-trichlorobut-2-enoic acid is sourced from PubChem (CID 88673838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).