ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate

C15H14ClNO4 — CID 12852681

IUPACethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2ccc(Cl)ccc-2c(C(C)=O)c1=O
InChIInChI=1S/C15H14ClNO4/c1-3-21-13(19)8-17-12-7-5-10(16)4-6-11(12)14(9(2)18)15(17)20/h4-7H,3,8H2,1-2H3
InChIKeyFOAKAXUGYMKBCU-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate

ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate (PubChem CID 12852681) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate
PubChem CID12852681
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Nameethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2ccc(Cl)ccc-2c(C(C)=O)c1=O
InChIInChI=1S/C15H14ClNO4/c1-3-21-13(19)8-17-12-7-5-10(16)4-6-11(12)14(9(2)18)15(17)20/h4-7H,3,8H2,1-2H3
InChIKeyFOAKAXUGYMKBCU-UHFFFAOYSA-N
XLogP2.37
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate (CID 12852681) is ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate is CCOC(=O)Cn1c2ccc(Cl)ccc-2c(C(C)=O)c1=O.
What is the InChIKey of ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The InChIKey is FOAKAXUGYMKBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-3-21-13(19)8-17-12-7-5-10(16)4-6-11(12)14(9(2)18)15(17)20/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate has a molecular weight of 307.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetyl-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl)acetate is sourced from PubChem (CID 12852681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).