6-tert-butyl-3-methylidene-4H-1,4-benzoxazine

C13H17NO — CID 58094257

IUPAC6-tert-butyl-3-methylidene-4H-1,4-benzoxazine
SMILESC=C1COc2ccc(C(C)(C)C)cc2N1
InChIInChI=1S/C13H17NO/c1-9-8-15-12-6-5-10(13(2,3)4)7-11(12)14-9/h5-7,14H,1,8H2,2-4H3
InChIKeyQNSQVLRCKYELKL-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.30
Rot. Bonds

About 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine

6-tert-butyl-3-methylidene-4H-1,4-benzoxazine (PubChem CID 58094257) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-methylidene-4H-1,4-benzoxazine
PubChem CID58094257
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name6-tert-butyl-3-methylidene-4H-1,4-benzoxazine
SMILESC=C1COc2ccc(C(C)(C)C)cc2N1
InChIInChI=1S/C13H17NO/c1-9-8-15-12-6-5-10(13(2,3)4)7-11(12)14-9/h5-7,14H,1,8H2,2-4H3
InChIKeyQNSQVLRCKYELKL-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane
CID 162112953
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116866482
3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine
CID 165122743
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
(6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84623706
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
CID 115194266
8-tert-butyl-2-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825490
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine?
The IUPAC name of 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine (CID 58094257) is 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine is C=C1COc2ccc(C(C)(C)C)cc2N1.
What is the InChIKey of 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine?
The InChIKey is QNSQVLRCKYELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-8-15-12-6-5-10(13(2,3)4)7-11(12)14-9/h5-7,14H,1,8H2,2-4H3.
What are the key properties of 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine?
6-tert-butyl-3-methylidene-4H-1,4-benzoxazine has a molecular weight of 203.28 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methylidene-4H-1,4-benzoxazine is sourced from PubChem (CID 58094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).