5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid

C17H14N2O5 — CID 142865583

IUPAC5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid
SMILESC=C/C(=C\C1=C(C)OCO1)C(=O)Nc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C17H14N2O5/c1-3-12(7-15-10(2)23-9-24-15)16(20)19-14-5-4-11(8-18)6-13(14)17(21)22/h3-7H,1,9H2,2H3,(H,19,20)(H,21,22)/b12-7+
InChIKeyBTISRUAXQTZLOF-KPKJPENVSA-N
MW326.31 g/mol
LogP2.54
Rot. Bonds5

About 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid

5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid (PubChem CID 142865583) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid
PubChem CID142865583
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid
SMILESC=C/C(=C\C1=C(C)OCO1)C(=O)Nc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C17H14N2O5/c1-3-12(7-15-10(2)23-9-24-15)16(20)19-14-5-4-11(8-18)6-13(14)17(21)22/h3-7H,1,9H2,2H3,(H,19,20)(H,21,22)/b12-7+
InChIKeyBTISRUAXQTZLOF-KPKJPENVSA-N
XLogP2.54
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]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

5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
CID 142866057
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
CID 126666656
4-cyano-2-(methylamino)benzoic acid
CID 130869011
5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid
CID 142865663
N-(4-cyano-2-methylphenyl)oxirane-2-carboxamide
CID 155732307
5-cyano-2-(9H-fluorene-1-carbonylamino)benzoic acid
CID 142866014
5-cyano-2-formylbenzoic acid
CID 130827836
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
CID 142865977
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid (CID 142865583) is 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid is C=C/C(=C\C1=C(C)OCO1)C(=O)Nc1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid?
The InChIKey is BTISRUAXQTZLOF-KPKJPENVSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-3-12(7-15-10(2)23-9-24-15)16(20)19-14-5-4-11(8-18)6-13(14)17(21)22/h3-7H,1,9H2,2H3,(H,19,20)(H,21,22)/b12-7+.
What are the key properties of 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid?
5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid is sourced from PubChem (CID 142865583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).