4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid

C13H12Cl2N2O3 — CID 116678751

IUPAC4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid
SMILESCC(C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl)=C1CNC1
InChIInChI=1S/C13H12Cl2N2O3/c1-6(8-4-16-5-8)12(18)17-11-9(14)2-7(13(19)20)3-10(11)15/h2-3,16H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyWRPDIHDWKJYSNA-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.55
Rot. Bonds3

About 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid

4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid (PubChem CID 116678751) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid
PubChem CID116678751
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid
SMILESCC(C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl)=C1CNC1
InChIInChI=1S/C13H12Cl2N2O3/c1-6(8-4-16-5-8)12(18)17-11-9(14)2-7(13(19)20)3-10(11)15/h2-3,16H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyWRPDIHDWKJYSNA-UHFFFAOYSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 82830786
4-[[(2R)-2-aminopropanoyl]amino]-3,5-dichlorobenzoic acid
CID 82830134
3,5-dichloro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 82812101
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
2-(azetidin-3-ylidene)-N-(3-chloro-4-propoxyphenyl)propanamide
CID 116676040
2-(azetidin-3-ylidene)-N-(4-morpholin-4-ylphenyl)propanamide
CID 116677354
2-(azetidin-3-ylidene)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 116675615
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid (CID 116678751) is 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid is CC(C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid?
The InChIKey is WRPDIHDWKJYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-6(8-4-16-5-8)12(18)17-11-9(14)2-7(13(19)20)3-10(11)15/h2-3,16H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid?
4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propanoylamino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 116678751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).