2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid

C13H13NO5 — CID 117412016

IUPAC2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)cc1C1(N=C=O)CCC1
InChIInChI=1S/C13H13NO5/c1-19-11-6-10(16)8(12(17)18)5-9(11)13(14-7-15)3-2-4-13/h5-6,16H,2-4H2,1H3,(H,17,18)
InChIKeyHDGZSFZXWFNPSF-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.81
Rot. Bonds4

About 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid

2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid (PubChem CID 117412016) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
PubChem CID117412016
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)cc1C1(N=C=O)CCC1
InChIInChI=1S/C13H13NO5/c1-19-11-6-10(16)8(12(17)18)5-9(11)13(14-7-15)3-2-4-13/h5-6,16H,2-4H2,1H3,(H,17,18)
InChIKeyHDGZSFZXWFNPSF-UHFFFAOYSA-N
XLogP1.81
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
CID 117443945
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate
CID 117375270
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile
CID 117362274
5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
CID 117333973
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
CID 117412599

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid?
The IUPAC name of 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid (CID 117412016) is 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid?
The canonical SMILES for 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid is COc1cc(O)c(C(=O)O)cc1C1(N=C=O)CCC1.
What is the InChIKey of 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid?
The InChIKey is HDGZSFZXWFNPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-11-6-10(16)8(12(17)18)5-9(11)13(14-7-15)3-2-4-13/h5-6,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid?
2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid is sourced from PubChem (CID 117412016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).