ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine

C11H19NO — CID 143157806

IUPACethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine
SMILESC1=CC2=C(C=CC1)OCCN2.CC.[H][H]
InChIInChI=1S/C9H11NO.C2H6.H2/c1-2-4-8-9(5-3-1)11-7-6-10-8;1-2;/h2-5,10H,1,6-7H2;1-2H3;1H
InChIKeyVYLYSQSMJJBLMU-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.61
Rot. Bonds

About ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine

ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine (PubChem CID 143157806) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine.

Molecular Properties

Compound Nameethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine
PubChem CID143157806
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Nameethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine
SMILESC1=CC2=C(C=CC1)OCCN2.CC.[H][H]
InChIInChI=1S/C9H11NO.C2H6.H2/c1-2-4-8-9(5-3-1)11-7-6-10-8;1-2;/h2-5,10H,1,6-7H2;1-2H3;1H
InChIKeyVYLYSQSMJJBLMU-UHFFFAOYSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-fluoro-7,8,10,11-tetrahydro-2H-1,8-benzoxazecine
CID 157996314
Diathoxydihydro-Collidin
CID 129629331
3,4,5,6-tetrahydro-2H-1,4-benzoxazine
CID 55300852
3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium
CID 59586494
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
6-Ethenyl-3-ethoxy-2-methyl-1,2-dihydropyridine
CID 70281155
5-[(Z)-3-methylbut-1-enyl]-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 70330097
6-[(1Z)-buta-1,3-dienyl]-5-ethyl-3,4-dihydro-2H-1,4-oxazine
CID 87096481
14-Methoxy-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1,7,9,10,12,14-hexaene
CID 89139683
6-ethenyl-5-[(Z)-3-methylbut-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 89334732
4-[(6-Methyl-1,2-dihydropyridin-3-yl)oxy]cyclohexa-2,4-dien-1-amine
CID 89639811

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine?
The IUPAC name of ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine (CID 143157806) is ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine.
What is the SMILES notation for ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine?
The canonical SMILES for ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine is C1=CC2=C(C=CC1)OCCN2.CC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine?
The InChIKey is VYLYSQSMJJBLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C2H6.H2/c1-2-4-8-9(5-3-1)11-7-6-10-8;1-2;/h2-5,10H,1,6-7H2;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine?
ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine has a molecular weight of 181.28 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine is sourced from PubChem (CID 143157806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).