N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide

C14H16N2O3 — CID 117404811

IUPACN-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
SMILESCC(=O)Nc1c(O)cccc1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16N2O3/c1-10(18)16-13-11(5-4-6-12(13)19)14(15-9-17)7-2-3-8-14/h4-6,19H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyIGMWAWOHHKEFCQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.46
Rot. Bonds3

About N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide

N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide (PubChem CID 117404811) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
PubChem CID117404811
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
SMILESCC(=O)Nc1c(O)cccc1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16N2O3/c1-10(18)16-13-11(5-4-6-12(13)19)14(15-9-17)7-2-3-8-14/h4-6,19H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyIGMWAWOHHKEFCQ-UHFFFAOYSA-N
XLogP2.46
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide?
The IUPAC name of N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide (CID 117404811) is N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide.
What is the SMILES notation for N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide?
The canonical SMILES for N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide is CC(=O)Nc1c(O)cccc1C1(N=C=O)CCCC1.
What is the InChIKey of N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide?
The InChIKey is IGMWAWOHHKEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(18)16-13-11(5-4-6-12(13)19)14(15-9-17)7-2-3-8-14/h4-6,19H,2-3,7-8H2,1H3,(H,16,18).
What are the key properties of N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide?
N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide has a molecular weight of 260.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide is sourced from PubChem (CID 117404811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).