(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid

C10H10ClNO2 — CID 6330869

IUPAC(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid
SMILESNC/C(=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-5H,6,12H2,(H,13,14)/b8-5-
InChIKeyVRKUDVQDLHQBHH-YVMONPNESA-N
MW211.65 g/mol
LogP1.77
Rot. Bonds3

About (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid

(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid (PubChem CID 6330869) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid
PubChem CID6330869
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid
SMILESNC/C(=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-5H,6,12H2,(H,13,14)/b8-5-
InChIKeyVRKUDVQDLHQBHH-YVMONPNESA-N
XLogP1.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.77
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)-3-(4-chlorophenyl)hept-2-enoic acid
CID 82049214
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009
4-(4-chlorophenoxy)-3-phenylbut-2-enoic acid
CID 66759105
(Z)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoic acid
CID 66759556
4-amino-1-(4-chlorophenyl)butane-1,3-dione
CID 70490011
4-chloro(13C)benzoic acid
CID 66995527
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid (CID 6330869) is (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid is NC/C(=C/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid?
The InChIKey is VRKUDVQDLHQBHH-YVMONPNESA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-5H,6,12H2,(H,13,14)/b8-5-.
What are the key properties of (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid?
(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid has a molecular weight of 211.65 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid is sourced from PubChem (CID 6330869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).