ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate

C18H14ClNO2 — CID 10614988

IUPACethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c2ccccc(-c3ccccc3)c-2nc1Cl
InChIInChI=1S/C18H14ClNO2/c1-2-22-18(21)15-14-11-7-6-10-13(16(14)20-17(15)19)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyNKMNXDWADRXKHT-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.68
Rot. Bonds3

About ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate

ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate (PubChem CID 10614988) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
PubChem CID10614988
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Nameethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c2ccccc(-c3ccccc3)c-2nc1Cl
InChIInChI=1S/C18H14ClNO2/c1-2-22-18(21)15-14-11-7-6-10-13(16(14)20-17(15)19)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyNKMNXDWADRXKHT-UHFFFAOYSA-N
XLogP4.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate (CID 10614988) is ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate is CCOC(=O)c1c2ccccc(-c3ccccc3)c-2nc1Cl.
What is the InChIKey of ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate?
The InChIKey is NKMNXDWADRXKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-2-22-18(21)15-14-11-7-6-10-13(16(14)20-17(15)19)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate?
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate is sourced from PubChem (CID 10614988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).