7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one

C14H17NO2 — CID 115098131

IUPAC7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one
SMILESCc1ccc2c(c1)OC1(CCCCC1)C(=O)N2
InChIInChI=1S/C14H17NO2/c1-10-5-6-11-12(9-10)17-14(13(16)15-11)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyQYBRIYYWWCEIDJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.03
Rot. Bonds

About 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one

7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one (PubChem CID 115098131) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one
PubChem CID115098131
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one
SMILESCc1ccc2c(c1)OC1(CCCCC1)C(=O)N2
InChIInChI=1S/C14H17NO2/c1-10-5-6-11-12(9-10)17-14(13(16)15-11)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyQYBRIYYWWCEIDJ-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluorospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097478
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
7-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097111
6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one
CID 170070192
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097029
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-3-one
CID 115097570
3-methyl-7,8,9,10,11,12,13,14,15,16-decahydro-6H-cyclododeca[b][1,4]benzoxazine
CID 15438270
6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]
CID 10560055
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146

Frequently Asked Questions

What is the IUPAC name of 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one?
The IUPAC name of 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one (CID 115098131) is 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one.
What is the SMILES notation for 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one?
The canonical SMILES for 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one is Cc1ccc2c(c1)OC1(CCCCC1)C(=O)N2.
What is the InChIKey of 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one?
The InChIKey is QYBRIYYWWCEIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-5-6-11-12(9-10)17-14(13(16)15-11)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one?
7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one has a molecular weight of 231.29 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one is sourced from PubChem (CID 115098131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).