5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one

C14H14N2O3 — CID 117399155

IUPAC5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
SMILESO=C=NC1(c2cccc3c2NC(=O)CO3)CCCC1
InChIInChI=1S/C14H14N2O3/c17-9-15-14(6-1-2-7-14)10-4-3-5-11-13(10)16-12(18)8-19-11/h3-5H,1-2,6-8H2,(H,16,18)
InChIKeyYJGMBMWSVCDGLZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.12
Rot. Bonds2

About 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one

5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one (PubChem CID 117399155) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
PubChem CID117399155
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
SMILESO=C=NC1(c2cccc3c2NC(=O)CO3)CCCC1
InChIInChI=1S/C14H14N2O3/c17-9-15-14(6-1-2-7-14)10-4-3-5-11-13(10)16-12(18)8-19-11/h3-5H,1-2,6-8H2,(H,16,18)
InChIKeyYJGMBMWSVCDGLZ-UHFFFAOYSA-N
XLogP2.12
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

5-(1-aminocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 96599034
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one
CID 117332200
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one
CID 117357677
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
CID 117470233
7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
CID 117355279
7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370122
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
CID 117409145

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one (CID 117399155) is 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one is O=C=NC1(c2cccc3c2NC(=O)CO3)CCCC1.
What is the InChIKey of 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YJGMBMWSVCDGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-9-15-14(6-1-2-7-14)10-4-3-5-11-13(10)16-12(18)8-19-11/h3-5H,1-2,6-8H2,(H,16,18).
What are the key properties of 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one?
5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 258.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117399155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).