2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid

C11H11BrClNO2 — CID 83230793

IUPAC2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H11BrClNO2/c1-2-5-14-10(11(15)16)7-3-4-9(13)8(12)6-7/h2-4,6,10,14H,1,5H2,(H,15,16)
InChIKeyIQYDKAJQANGQSI-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.00
Rot. Bonds5

About 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid

2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid (PubChem CID 83230793) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid
PubChem CID83230793
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H11BrClNO2/c1-2-5-14-10(11(15)16)7-3-4-9(13)8(12)6-7/h2-4,6,10,14H,1,5H2,(H,15,16)
InChIKeyIQYDKAJQANGQSI-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-4-chlorophenyl)-2-(2-methoxyethylamino)acetic acid
CID 83229877
2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid
CID 115527096
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
2-(prop-2-enylamino)-2-quinolin-6-ylacetic acid
CID 63969791
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
CID 106605598
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
2-(3-bromo-4-chlorophenyl)-2-[2-(diethylamino)ethylamino]acetamide
CID 83230961
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
2-(3-bromo-4-chlorophenyl)-2-(2-methoxyethylamino)acetamide
CID 83229954

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid (CID 83230793) is 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid is C=CCNC(C(=O)O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid?
The InChIKey is IQYDKAJQANGQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-2-5-14-10(11(15)16)7-3-4-9(13)8(12)6-7/h2-4,6,10,14H,1,5H2,(H,15,16).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid?
2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid has a molecular weight of 304.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid is sourced from PubChem (CID 83230793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).