2-(but-3-enoylamino)-3,5-dichlorobenzoic acid

C11H9Cl2NO3 — CID 55103432

IUPAC2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
SMILESC=CCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H9Cl2NO3/c1-2-3-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h2,4-5H,1,3H2,(H,14,15)(H,16,17)
InChIKeyMLDZUODXXSHMAL-UHFFFAOYSA-N
MW274.10 g/mol
LogP3.21
Rot. Bonds4

About 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid

2-(but-3-enoylamino)-3,5-dichlorobenzoic acid (PubChem CID 55103432) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
PubChem CID55103432
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
SMILESC=CCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H9Cl2NO3/c1-2-3-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h2,4-5H,1,3H2,(H,14,15)(H,16,17)
InChIKeyMLDZUODXXSHMAL-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(prop-2-enylamino)benzoic acid
CID 2424073
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198
3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43360203
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
3,5-dichloro-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 43331451
3,5-dichloro-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 43153756
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541
3,5-dichloro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79202526
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid?
The IUPAC name of 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid (CID 55103432) is 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid is C=CCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid?
The InChIKey is MLDZUODXXSHMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-2-3-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h2,4-5H,1,3H2,(H,14,15)(H,16,17).
What are the key properties of 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid?
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid has a molecular weight of 274.10 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enoylamino)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 55103432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).