1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one

C17H17NO — CID 15213202

IUPAC1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one
SMILESCCN1C(=O)C2(C3C=CC=CC=C31)C1C=CC=CC12
InChIInChI=1S/C17H17NO/c1-2-18-15-11-5-3-4-10-14(15)17(16(18)19)12-8-6-7-9-13(12)17/h3-14H,2H2,1H3
InChIKeyZGUKHGVSSMKCQN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.83
Rot. Bonds1

About 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one

1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one (PubChem CID 15213202) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one.

Molecular Properties

Compound Name1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one
PubChem CID15213202
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one
SMILESCCN1C(=O)C2(C3C=CC=CC=C31)C1C=CC=CC12
InChIInChI=1S/C17H17NO/c1-2-18-15-11-5-3-4-10-14(15)17(16(18)19)12-8-6-7-9-13(12)17/h3-14H,2H2,1H3
InChIKeyZGUKHGVSSMKCQN-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one?
The IUPAC name of 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one (CID 15213202) is 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one.
What is the SMILES notation for 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one?
The canonical SMILES for 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one is CCN1C(=O)C2(C3C=CC=CC=C31)C1C=CC=CC12.
What is the InChIKey of 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one?
The InChIKey is ZGUKHGVSSMKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-18-15-11-5-3-4-10-14(15)17(16(18)19)12-8-6-7-9-13(12)17/h3-14H,2H2,1H3.
What are the key properties of 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one?
1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylspiro[3aH-cyclohepta[b]pyrrole-3,7'-bicyclo[4.1.0]hepta-2,4-diene]-2-one is sourced from PubChem (CID 15213202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).