6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one

C13H17NO2 — CID 143587682

IUPAC6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCC1=CCc2c(oc(=O)n2C(C)C)C=C1
InChIInChI=1S/C13H17NO2/c1-4-10-5-7-11-12(8-6-10)16-13(15)14(11)9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyMPLSLICOHXMVCF-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.93
Rot. Bonds2

About 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one

6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 143587682) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID143587682
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
SMILESCCC1=CCc2c(oc(=O)n2C(C)C)C=C1
InChIInChI=1S/C13H17NO2/c1-4-10-5-7-11-12(8-6-10)16-13(15)14(11)9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyMPLSLICOHXMVCF-UHFFFAOYSA-N
XLogP2.93
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
CID 60067172
3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
CID 143588735
ethane;3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143798284
3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143839020
3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 145369363
6,6-Dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 145369365
3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 166472177
[(4Z)-2-methylhepta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate
CID 23631608
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one
CID 143588695
[6-[1-(dimethylamino)ethyl]cyclohepta-1,3,6-trien-1-yl] N-ethyl-N-methylcarbamate
CID 143626765

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one (CID 143587682) is 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one is CCC1=CCc2c(oc(=O)n2C(C)C)C=C1.
What is the InChIKey of 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is MPLSLICOHXMVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-10-5-7-11-12(8-6-10)16-13(15)14(11)9(2)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one?
6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143587682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).