1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol

C14H17NO3 — CID 117370399

IUPAC1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
SMILESO=C=NC1(c2cccc(C(O)CO)c2)CCCC1
InChIInChI=1S/C14H17NO3/c16-9-13(18)11-4-3-5-12(8-11)14(15-10-17)6-1-2-7-14/h3-5,8,13,16,18H,1-2,6-7,9H2
InChIKeyMGOGCPAXOXEVGH-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol

1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol (PubChem CID 117370399) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
PubChem CID117370399
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
SMILESO=C=NC1(c2cccc(C(O)CO)c2)CCCC1
InChIInChI=1S/C14H17NO3/c16-9-13(18)11-4-3-5-12(8-11)14(15-10-17)6-1-2-7-14/h3-5,8,13,16,18H,1-2,6-7,9H2
InChIKeyMGOGCPAXOXEVGH-UHFFFAOYSA-N
XLogP1.82
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.82
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-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol (CID 117370399) is 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol is O=C=NC1(c2cccc(C(O)CO)c2)CCCC1.
What is the InChIKey of 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol?
The InChIKey is MGOGCPAXOXEVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-9-13(18)11-4-3-5-12(8-11)14(15-10-17)6-1-2-7-14/h3-5,8,13,16,18H,1-2,6-7,9H2.
What are the key properties of 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol?
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol has a molecular weight of 247.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 117370399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).