7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one

C12H10N2O3 — CID 117332200

IUPAC7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one
SMILESO=C=NC1(c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C12H10N2O3/c15-7-13-12(3-4-12)8-1-2-9-10(5-8)17-6-11(16)14-9/h1-2,5H,3-4,6H2,(H,14,16)
InChIKeyAJZJJZMHEUHUJV-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.34
Rot. Bonds2

About 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one

7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 117332200) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one
PubChem CID117332200
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one
SMILESO=C=NC1(c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C12H10N2O3/c15-7-13-12(3-4-12)8-1-2-9-10(5-8)17-6-11(16)14-9/h1-2,5H,3-4,6H2,(H,14,16)
InChIKeyAJZJJZMHEUHUJV-UHFFFAOYSA-N
XLogP1.34
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.34
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-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 117399155
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 117433521
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
CID 117289145
[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid
CID 22312850
7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine
CID 167586416
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one (CID 117332200) is 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one is O=C=NC1(c2ccc3c(c2)OCC(=O)N3)CC1.
What is the InChIKey of 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is AJZJJZMHEUHUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-7-13-12(3-4-12)8-1-2-9-10(5-8)17-6-11(16)14-9/h1-2,5H,3-4,6H2,(H,14,16).
What are the key properties of 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one?
7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 230.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117332200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).