1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol

C12H13NO3 — CID 117311993

IUPAC1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
SMILESO=C=NC1(c2ccc(C(O)CO)cc2)CC1
InChIInChI=1S/C12H13NO3/c14-7-11(16)9-1-3-10(4-2-9)12(5-6-12)13-8-15/h1-4,11,14,16H,5-7H2
InChIKeyWMVLGCDWWYAOMC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.04
Rot. Bonds4

About 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol

1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol (PubChem CID 117311993) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
PubChem CID117311993
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
SMILESO=C=NC1(c2ccc(C(O)CO)cc2)CC1
InChIInChI=1S/C12H13NO3/c14-7-11(16)9-1-3-10(4-2-9)12(5-6-12)13-8-15/h1-4,11,14,16H,5-7H2
InChIKeyWMVLGCDWWYAOMC-UHFFFAOYSA-N
XLogP1.04
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112519
1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene
CID 105474604
1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
CID 84804939
1-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethane-1,2-diol
CID 117296074
[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
CID 117112525
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol
CID 117316559
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol (CID 117311993) is 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol is O=C=NC1(c2ccc(C(O)CO)cc2)CC1.
What is the InChIKey of 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol?
The InChIKey is WMVLGCDWWYAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-7-11(16)9-1-3-10(4-2-9)12(5-6-12)13-8-15/h1-4,11,14,16H,5-7H2.
What are the key properties of 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol?
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol has a molecular weight of 219.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 117311993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).