6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one

C15H16N2O3 — CID 117433521

IUPAC6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C3(N=C=O)CCCC3)cc2NC1=O
InChIInChI=1S/C15H16N2O3/c1-10-14(19)17-12-8-11(4-5-13(12)20-10)15(16-9-18)6-2-3-7-15/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyLCNUWCFITMUXGL-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.51
Rot. Bonds2

About 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 117433521) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID117433521
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C3(N=C=O)CCCC3)cc2NC1=O
InChIInChI=1S/C15H16N2O3/c1-10-14(19)17-12-8-11(4-5-13(12)20-10)15(16-9-18)6-2-3-7-15/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyLCNUWCFITMUXGL-UHFFFAOYSA-N
XLogP2.51
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.51
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-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 117330622
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 46541438
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 115166089
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
CID 82279475
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 117433521) is 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C3(N=C=O)CCCC3)cc2NC1=O.
What is the InChIKey of 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LCNUWCFITMUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-14(19)17-12-8-11(4-5-13(12)20-10)15(16-9-18)6-2-3-7-15/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,19).
What are the key properties of 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 272.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117433521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).