3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine

C14H13NO — CID 67788631

IUPAC3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine
SMILESC1=CC(C2=Nc3ccccc3OC2)=CCC1
InChIInChI=1S/C14H13NO/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13/h2,4-9H,1,3,10H2
InChIKeyQKVMAIKLGBXILW-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.43
Rot. Bonds1

About 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine

3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine (PubChem CID 67788631) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine
PubChem CID67788631
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine
SMILESC1=CC(C2=Nc3ccccc3OC2)=CCC1
InChIInChI=1S/C14H13NO/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13/h2,4-9H,1,3,10H2
InChIKeyQKVMAIKLGBXILW-UHFFFAOYSA-N
XLogP3.43
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Aminophenoxazin-3-One
CID 72725
o-Phenetidine
CID 7203
Phenoxazinone
CID 114834
2-Butoxyaniline
CID 138265
2-(Allyloxy)aniline
CID 6486639
Benzene, 1-ethoxy-2-isocyanato-
CID 79374
3-(3,3-Dimethyl-2-oxobutylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135446767
Modr kresylova
CID 73521
Dibenz(b,f)(1,4)oxazepine, 11-methyl-
CID 17870
3-Methyl-1,4-benzoxazin-2-one
CID 24302
(2-Isobutoxyphenyl)amine
CID 13654662
3-(4-methoxyphenyl)-2H-1,4-benzoxazine
CID 1481803

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine (CID 67788631) is 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine is C1=CC(C2=Nc3ccccc3OC2)=CCC1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine?
The InChIKey is QKVMAIKLGBXILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13/h2,4-9H,1,3,10H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine?
3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine has a molecular weight of 211.26 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2H-1,4-benzoxazine is sourced from PubChem (CID 67788631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).