3,5-dichloro-2-(prop-2-enylamino)benzoic acid

C10H9Cl2NO2 — CID 2424073

IUPAC3,5-dichloro-2-(prop-2-enylamino)benzoic acid
SMILESC=CCNc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H9Cl2NO2/c1-2-3-13-9-7(10(14)15)4-6(11)5-8(9)12/h2,4-5,13H,1,3H2,(H,14,15)
InChIKeyMOIBUMRYDCOZOM-UHFFFAOYSA-N
MW246.09 g/mol
LogP3.29
Rot. Bonds4

About 3,5-dichloro-2-(prop-2-enylamino)benzoic acid

3,5-dichloro-2-(prop-2-enylamino)benzoic acid (PubChem CID 2424073) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 3,5-dichloro-2-(prop-2-enylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(prop-2-enylamino)benzoic acid
PubChem CID2424073
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name3,5-dichloro-2-(prop-2-enylamino)benzoic acid
SMILESC=CCNc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H9Cl2NO2/c1-2-3-13-9-7(10(14)15)4-6(11)5-8(9)12/h2,4-5,13H,1,3H2,(H,14,15)
InChIKeyMOIBUMRYDCOZOM-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-2-(prop-2-enylamino)benzoic 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-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 61193637
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
CID 18803961
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
2-(2,4,6-trichloroanilino)acetic acid
CID 28992701
3,5-dichloro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79202526
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(prop-2-enylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(prop-2-enylamino)benzoic acid (CID 2424073) is 3,5-dichloro-2-(prop-2-enylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(prop-2-enylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(prop-2-enylamino)benzoic acid is C=CCNc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(prop-2-enylamino)benzoic acid?
The InChIKey is MOIBUMRYDCOZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-2-3-13-9-7(10(14)15)4-6(11)5-8(9)12/h2,4-5,13H,1,3H2,(H,14,15).
What are the key properties of 3,5-dichloro-2-(prop-2-enylamino)benzoic acid?
3,5-dichloro-2-(prop-2-enylamino)benzoic acid has a molecular weight of 246.09 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(prop-2-enylamino)benzoic acid is sourced from PubChem (CID 2424073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).