2-amino-4-(1-isocyanatocyclobutyl)phenol

C11H12N2O2 — CID 117113035

IUPAC2-amino-4-(1-isocyanatocyclobutyl)phenol
SMILESNc1cc(C2(N=C=O)CCC2)ccc1O
InChIInChI=1S/C11H12N2O2/c12-9-6-8(2-3-10(9)15)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5,12H2
InChIKeyNHFBNRGDYPXFDH-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.69
Rot. Bonds2

About 2-amino-4-(1-isocyanatocyclobutyl)phenol

2-amino-4-(1-isocyanatocyclobutyl)phenol (PubChem CID 117113035) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-amino-4-(1-isocyanatocyclobutyl)phenol.

Molecular Properties

Compound Name2-amino-4-(1-isocyanatocyclobutyl)phenol
PubChem CID117113035
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-amino-4-(1-isocyanatocyclobutyl)phenol
SMILESNc1cc(C2(N=C=O)CCC2)ccc1O
InChIInChI=1S/C11H12N2O2/c12-9-6-8(2-3-10(9)15)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5,12H2
InChIKeyNHFBNRGDYPXFDH-UHFFFAOYSA-N
XLogP1.69
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide
CID 117407216
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-isocyanatocyclobutyl)phenol?
The IUPAC name of 2-amino-4-(1-isocyanatocyclobutyl)phenol (CID 117113035) is 2-amino-4-(1-isocyanatocyclobutyl)phenol.
What is the SMILES notation for 2-amino-4-(1-isocyanatocyclobutyl)phenol?
The canonical SMILES for 2-amino-4-(1-isocyanatocyclobutyl)phenol is Nc1cc(C2(N=C=O)CCC2)ccc1O.
What is the InChIKey of 2-amino-4-(1-isocyanatocyclobutyl)phenol?
The InChIKey is NHFBNRGDYPXFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-9-6-8(2-3-10(9)15)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5,12H2.
What are the key properties of 2-amino-4-(1-isocyanatocyclobutyl)phenol?
2-amino-4-(1-isocyanatocyclobutyl)phenol has a molecular weight of 204.23 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-isocyanatocyclobutyl)phenol is sourced from PubChem (CID 117113035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).