3,5,6,7-tetrahydro-2H-1,3-benzoxazine

C8H11NO — CID 173072035

IUPAC3,5,6,7-tetrahydro-2H-1,3-benzoxazine
SMILESC1=C2CCCC=C2OCN1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h4-5,9H,1-3,6H2
InChIKeyOTRDJBRXBMWNGT-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.52
Rot. Bonds

About 3,5,6,7-tetrahydro-2H-1,3-benzoxazine

3,5,6,7-tetrahydro-2H-1,3-benzoxazine (PubChem CID 173072035) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3,5,6,7-tetrahydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name3,5,6,7-tetrahydro-2H-1,3-benzoxazine
PubChem CID173072035
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3,5,6,7-tetrahydro-2H-1,3-benzoxazine
SMILESC1=C2CCCC=C2OCN1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h4-5,9H,1-3,6H2
InChIKeyOTRDJBRXBMWNGT-UHFFFAOYSA-N
XLogP1.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,6,7-tetrahydro-2H-1,3-benzoxazine
CID 123762032
1-(cyclopenten-1-yl)cyclooctene
CID 91463872
4,6,7,8-tetrahydro-3H-2,3-benzoxazine
CID 90950780
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940
2,2-diethoxy-5,6-dihydro-4H-1-benzofuran
CID 12847451
2,3-dihydro-1,3-oxazole-5-carbonitrile
CID 173485560
N-propan-2-ylcyclopenten-1-amine
CID 57447311
3-(cyclopenten-1-yl)furan
CID 584150
1,2,3,4,6,7-hexahydro-1,7-naphthyridine
CID 173071796
4-(cyclopenten-1-yl)-2H-triazole
CID 175787968
2,3,4,6,7,8-hexahydroquinoline
CID 10986285

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrahydro-2H-1,3-benzoxazine?
The IUPAC name of 3,5,6,7-tetrahydro-2H-1,3-benzoxazine (CID 173072035) is 3,5,6,7-tetrahydro-2H-1,3-benzoxazine.
What is the SMILES notation for 3,5,6,7-tetrahydro-2H-1,3-benzoxazine?
The canonical SMILES for 3,5,6,7-tetrahydro-2H-1,3-benzoxazine is C1=C2CCCC=C2OCN1.
What is the InChIKey of 3,5,6,7-tetrahydro-2H-1,3-benzoxazine?
The InChIKey is OTRDJBRXBMWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h4-5,9H,1-3,6H2.
What are the key properties of 3,5,6,7-tetrahydro-2H-1,3-benzoxazine?
3,5,6,7-tetrahydro-2H-1,3-benzoxazine has a molecular weight of 137.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7-tetrahydro-2H-1,3-benzoxazine is sourced from PubChem (CID 173072035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).