5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid

C11H11NO5 — CID 170798414

IUPAC5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
SMILESNC(=O)CC=Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C11H11NO5/c12-10(15)3-1-2-6-4-7(11(16)17)9(14)5-8(6)13/h1-2,4-5,13-14H,3H2,(H2,12,15)(H,16,17)
InChIKeyWPUZLQUWVCXUNQ-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.68
Rot. Bonds4

About 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid

5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid (PubChem CID 170798414) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
PubChem CID170798414
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
SMILESNC(=O)CC=Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C11H11NO5/c12-10(15)3-1-2-6-4-7(11(16)17)9(14)5-8(6)13/h1-2,4-5,13-14H,3H2,(H2,12,15)(H,16,17)
InChIKeyWPUZLQUWVCXUNQ-UHFFFAOYSA-N
XLogP0.68
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190
5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170489183
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147
2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170797469
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
CID 117319282
4-(2-chloro-3-hydroxyphenyl)but-3-enamide
CID 170797494
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 169470064
4-(2-chloro-5-hydroxyphenyl)but-3-enamide
CID 170797475
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
5-(2-aminoethyl)-2,4-dihydroxybenzoic acid
CID 117286645

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid (CID 170798414) is 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid is NC(=O)CC=Cc1cc(C(=O)O)c(O)cc1O.
What is the InChIKey of 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid?
The InChIKey is WPUZLQUWVCXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-10(15)3-1-2-6-4-7(11(16)17)9(14)5-8(6)13/h1-2,4-5,13-14H,3H2,(H2,12,15)(H,16,17).
What are the key properties of 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid?
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 170798414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).