3,6-dihydrocyclohepta[d][1,3]oxazol-2-one

C8H7NO2 — CID 91200506

IUPAC3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
SMILESO=c1[nH]c2c(o1)C=CCC=C2
InChIInChI=1S/C8H7NO2/c10-8-9-6-4-2-1-3-5-7(6)11-8/h2-5H,1H2,(H,9,10)
InChIKeyGLOQPKITEYWMMH-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.40
Rot. Bonds

About 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one

3,6-dihydrocyclohepta[d][1,3]oxazol-2-one (PubChem CID 91200506) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
PubChem CID91200506
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
SMILESO=c1[nH]c2c(o1)C=CCC=C2
InChIInChI=1S/C8H7NO2/c10-8-9-6-4-2-1-3-5-7(6)11-8/h2-5H,1H2,(H,9,10)
InChIKeyGLOQPKITEYWMMH-UHFFFAOYSA-N
XLogP1.40
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dihydro-3H-1,3-benzoxazol-2-one
CID 69153793
4-ethenyl-5-prop-2-enyl-3H-1,3-oxazol-2-one
CID 70506048
6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 91201490
4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 129180584
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one
CID 129299830
Ethane;6-methyl-3,8-dihydrocyclohepta[d][1,3]oxazol-2-one
CID 141871373
ethane;4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 141897540
4,5-bis[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 142057789
3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
CID 142205394
4-ethenyl-5-prop-1-en-2-yl-3H-1,3-oxazol-2-one
CID 142266560
3,7-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
CID 142448158
6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane
CID 143533128

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one (CID 91200506) is 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one is O=c1[nH]c2c(o1)C=CCC=C2.
What is the InChIKey of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
The InChIKey is GLOQPKITEYWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-8-9-6-4-2-1-3-5-7(6)11-8/h2-5H,1H2,(H,9,10).
What are the key properties of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
3,6-dihydrocyclohepta[d][1,3]oxazol-2-one has a molecular weight of 149.15 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 91200506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).