4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile

C13H12N2O3 — CID 117362274

IUPAC4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C2(N=C=O)CCC2)c1O
InChIInChI=1S/C13H12N2O3/c1-18-11-6-9(7-14)5-10(12(11)17)13(15-8-16)3-2-4-13/h5-6,17H,2-4H2,1H3
InChIKeyODPOUUZVMWECSI-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.99
Rot. Bonds3

About 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile

4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile (PubChem CID 117362274) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile
PubChem CID117362274
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C2(N=C=O)CCC2)c1O
InChIInChI=1S/C13H12N2O3/c1-18-11-6-9(7-14)5-10(12(11)17)13(15-8-16)3-2-4-13/h5-6,17H,2-4H2,1H3
InChIKeyODPOUUZVMWECSI-UHFFFAOYSA-N
XLogP1.99
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
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'}

Analyze 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
CID 117443945
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
CID 117412016
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile?
The IUPAC name of 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile (CID 117362274) is 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile.
What is the SMILES notation for 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile?
The canonical SMILES for 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile is COc1cc(C#N)cc(C2(N=C=O)CCC2)c1O.
What is the InChIKey of 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile?
The InChIKey is ODPOUUZVMWECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-11-6-9(7-14)5-10(12(11)17)13(15-8-16)3-2-4-13/h5-6,17H,2-4H2,1H3.
What are the key properties of 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile?
4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile is sourced from PubChem (CID 117362274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).