3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid

C12H13Cl2NO2 — CID 82317554

IUPAC3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-2-7-15(8-6-11(16)17)12-9(13)4-3-5-10(12)14/h2-5H,1,6-8H2,(H,16,17)
InChIKeyGXZBOCNFMBGSAO-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.46
Rot. Bonds6

About 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid

3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid (PubChem CID 82317554) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
PubChem CID82317554
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-2-7-15(8-6-11(16)17)12-9(13)4-3-5-10(12)14/h2-5H,1,6-8H2,(H,16,17)
InChIKeyGXZBOCNFMBGSAO-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
magnesium;2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetic acid;hydride
CID 173440972
3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
CID 82320751
3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
CID 60940353

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid (CID 82317554) is 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid is C=CCN(CCC(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid?
The InChIKey is GXZBOCNFMBGSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-2-7-15(8-6-11(16)17)12-9(13)4-3-5-10(12)14/h2-5H,1,6-8H2,(H,16,17).
What are the key properties of 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid?
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid has a molecular weight of 274.15 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 82317554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).