(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid

C9H8ClNO2 — CID 69004283

IUPAC(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid
SMILESN/C(=C\C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-5H,11H2,(H,12,13)/b8-5-
InChIKeyAYTVDJQYKDHTDX-YVMONPNESA-N
MW197.62 g/mol
LogP1.72
Rot. Bonds2

About (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid

(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid (PubChem CID 69004283) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid
PubChem CID69004283
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid
SMILESN/C(=C\C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-5H,11H2,(H,12,13)/b8-5-
InChIKeyAYTVDJQYKDHTDX-YVMONPNESA-N
XLogP1.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.72
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

tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
benzoic acid;3-chlorobenzoic acid
CID 162034638
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
1-(3-chlorophenyl)ethenamine
CID 144912576
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
S-chloro 3-chlorobenzenecarbothioate
CID 13107760
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid (CID 69004283) is (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid is N/C(=C\C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid?
The InChIKey is AYTVDJQYKDHTDX-YVMONPNESA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-5H,11H2,(H,12,13)/b8-5-.
What are the key properties of (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid?
(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid has a molecular weight of 197.62 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 69004283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).