2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid

C12H13NO4 — CID 170464816

IUPAC2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C12H13NO4/c1-13-5-3-2-4-8-6-9(12(16)17)11(15)7-10(8)14/h6-7,13-15H,3,5H2,1H3,(H,16,17)
InChIKeyYEAFPABXWIBNCI-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.76
Rot. Bonds3

About 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid

2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid (PubChem CID 170464816) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
PubChem CID170464816
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C12H13NO4/c1-13-5-3-2-4-8-6-9(12(16)17)11(15)7-10(8)14/h6-7,13-15H,3,5H2,1H3,(H,16,17)
InChIKeyYEAFPABXWIBNCI-UHFFFAOYSA-N
XLogP0.76
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid (CID 170464816) is 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid is CNCCC#Cc1cc(C(=O)O)c(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The InChIKey is YEAFPABXWIBNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-5-3-2-4-8-6-9(12(16)17)11(15)7-10(8)14/h6-7,13-15H,3,5H2,1H3,(H,16,17).
What are the key properties of 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170464816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).