2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid

C9H7Cl2NO2 — CID 130167282

IUPAC2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
SMILESNC(=Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H7Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)
InChIKeyVMLGMRIWADCTBJ-UHFFFAOYSA-N
MW232.07 g/mol
LogP2.38
Rot. Bonds2

About 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid

2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid (PubChem CID 130167282) has the molecular formula C9H7Cl2NO2 and a molecular weight of 232.07 g/mol. Its IUPAC name is 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
PubChem CID130167282
Molecular FormulaC9H7Cl2NO2
Molecular Weight232.07 g/mol
Exact Mass230.99
IUPAC Name2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
SMILESNC(=Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H7Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)
InChIKeyVMLGMRIWADCTBJ-UHFFFAOYSA-N
XLogP2.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 52.38
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

3-(3,4-dichlorophenyl)-2-methylprop-2-enal
CID 79331938
(E)-2-(3,4-dichlorophenyl)-1-N'-methoxyethene-1,1-diamine
CID 117058994
(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
CID 102081639
(Z)-2-(4-bromophenoxy)-3-(3,4-dichlorophenyl)prop-2-enoic acid
CID 132593294
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial
CID 173476552
(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 101407941
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
3-(3,4-dichlorophenyl)-2-methylprop-2-en-1-ol
CID 79335243
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
CID 106817799
(Z)-3-[4-(3,4-dichlorophenyl)phenyl]prop-2-enamide
CID 170876865

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid (CID 130167282) is 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid is NC(=Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid?
The InChIKey is VMLGMRIWADCTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14).
What are the key properties of 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid?
2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid has a molecular weight of 232.07 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 130167282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).