5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

C12H11NO4 — CID 170469915

IUPAC5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H11NO4/c1-17-11(14)4-2-3-8-5-6-9(13)7-10(8)12(15)16/h5-7H,4,13H2,1H3,(H,15,16)
InChIKeyYORPLYHJLRKNBA-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.88
Rot. Bonds2

About 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (PubChem CID 170469915) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
PubChem CID170469915
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H11NO4/c1-17-11(14)4-2-3-8-5-6-9(13)7-10(8)12(15)16/h5-7H,4,13H2,1H3,(H,15,16)
InChIKeyYORPLYHJLRKNBA-UHFFFAOYSA-N
XLogP0.88
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
5-amino-2-ethynylbenzoic acid
CID 55265577
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469715
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The IUPAC name of 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (CID 170469915) is 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The canonical SMILES for 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is COC(=O)CC#Cc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The InChIKey is YORPLYHJLRKNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-11(14)4-2-3-8-5-6-9(13)7-10(8)12(15)16/h5-7H,4,13H2,1H3,(H,15,16).
What are the key properties of 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170469915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).