7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine

C11H12N2O2 — CID 117292430

IUPAC7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(CN=C=O)ccc21
InChIInChI=1S/C11H12N2O2/c1-13-4-5-15-11-6-9(7-12-8-14)2-3-10(11)13/h2-3,6H,4-5,7H2,1H3
InChIKeyOUVZZKWJZXJKGA-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.35
Rot. Bonds2

About 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine

7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 117292430) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID117292430
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(CN=C=O)ccc21
InChIInChI=1S/C11H12N2O2/c1-13-4-5-15-11-6-9(7-12-8-14)2-3-10(11)13/h2-3,6H,4-5,7H2,1H3
InChIKeyOUVZZKWJZXJKGA-UHFFFAOYSA-N
XLogP1.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
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

7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
4-methyl-7-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 170869910
7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 130133273
4-methyl-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 117368648
3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
CID 170876312
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-propan-2-yl-1,3-benzodioxole
CID 162748786
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
4-methyl-6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazine
CID 176694445
4-methyl-2,3-dihydro-1,4-benzoxazine;propane
CID 143401269
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 117292430) is 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(CN=C=O)ccc21.
What is the InChIKey of 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OUVZZKWJZXJKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13-4-5-15-11-6-9(7-12-8-14)2-3-10(11)13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 204.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 117292430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).