2-(4-aminobut-1-enyl)terephthalic acid

C12H13NO4 — CID 170487722

IUPAC2-(4-aminobut-1-enyl)terephthalic acid
SMILESNCCC=Cc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C12H13NO4/c13-6-2-1-3-8-7-9(11(14)15)4-5-10(8)12(16)17/h1,3-5,7H,2,6,13H2,(H,14,15)(H,16,17)
InChIKeyAYPCIBUFZJHTBL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.45
Rot. Bonds5

About 2-(4-aminobut-1-enyl)terephthalic acid

2-(4-aminobut-1-enyl)terephthalic acid (PubChem CID 170487722) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-aminobut-1-enyl)terephthalic acid.

Molecular Properties

Compound Name2-(4-aminobut-1-enyl)terephthalic acid
PubChem CID170487722
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(4-aminobut-1-enyl)terephthalic acid
SMILESNCCC=Cc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C12H13NO4/c13-6-2-1-3-8-7-9(11(14)15)4-5-10(8)12(16)17/h1,3-5,7H,2,6,13H2,(H,14,15)(H,16,17)
InChIKeyAYPCIBUFZJHTBL-UHFFFAOYSA-N
XLogP1.45
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141180991
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
2-ethenylterephthalic acid
CID 21087698
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-enyl)terephthalic acid?
The IUPAC name of 2-(4-aminobut-1-enyl)terephthalic acid (CID 170487722) is 2-(4-aminobut-1-enyl)terephthalic acid.
What is the SMILES notation for 2-(4-aminobut-1-enyl)terephthalic acid?
The canonical SMILES for 2-(4-aminobut-1-enyl)terephthalic acid is NCCC=Cc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(4-aminobut-1-enyl)terephthalic acid?
The InChIKey is AYPCIBUFZJHTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c13-6-2-1-3-8-7-9(11(14)15)4-5-10(8)12(16)17/h1,3-5,7H,2,6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-(4-aminobut-1-enyl)terephthalic acid?
2-(4-aminobut-1-enyl)terephthalic acid has a molecular weight of 235.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-1-enyl)terephthalic acid is sourced from PubChem (CID 170487722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).