4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid

C14H15NO5 — CID 117443945

IUPAC4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C2(N=C=O)CCCC2)c1O
InChIInChI=1S/C14H15NO5/c1-20-11-7-9(13(18)19)6-10(12(11)17)14(15-8-16)4-2-3-5-14/h6-7,17H,2-5H2,1H3,(H,18,19)
InChIKeyCZFPKERVVPDWDN-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.20
Rot. Bonds4

About 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid

4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid (PubChem CID 117443945) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
PubChem CID117443945
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C2(N=C=O)CCCC2)c1O
InChIInChI=1S/C14H15NO5/c1-20-11-7-9(13(18)19)6-10(12(11)17)14(15-8-16)4-2-3-5-14/h6-7,17H,2-5H2,1H3,(H,18,19)
InChIKeyCZFPKERVVPDWDN-UHFFFAOYSA-N
XLogP2.20
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile
CID 117362274
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
CID 117412016
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid?
The IUPAC name of 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid (CID 117443945) is 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid.
What is the SMILES notation for 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid?
The canonical SMILES for 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(C2(N=C=O)CCCC2)c1O.
What is the InChIKey of 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid?
The InChIKey is CZFPKERVVPDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-11-7-9(13(18)19)6-10(12(11)17)14(15-8-16)4-2-3-5-14/h6-7,17H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid?
4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid is sourced from PubChem (CID 117443945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).