ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate

C19H16BrFN2O4 — CID 142136233

IUPACethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2=CC=CC([N+](=O)[O-])=CC2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H16BrFN2O4/c1-2-27-19(24)18-17(20)15-5-3-4-14(23(25)26)10-16(15)22(18)11-12-6-8-13(21)9-7-12/h3-10,16H,2,11H2,1H3
InChIKeyPEJZKQXGAOPHAP-UHFFFAOYSA-N
MW435.25 g/mol
LogP3.84
Rot. Bonds5

About ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate

ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate (PubChem CID 142136233) has the molecular formula C19H16BrFN2O4 and a molecular weight of 435.25 g/mol. Its IUPAC name is ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate
PubChem CID142136233
Molecular FormulaC19H16BrFN2O4
Molecular Weight435.25 g/mol
Exact Mass434.03
IUPAC Nameethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2=CC=CC([N+](=O)[O-])=CC2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H16BrFN2O4/c1-2-27-19(24)18-17(20)15-5-3-4-14(23(25)26)10-16(15)22(18)11-12-6-8-13(21)9-7-12/h3-10,16H,2,11H2,1H3
InChIKeyPEJZKQXGAOPHAP-UHFFFAOYSA-N
XLogP3.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate (CID 142136233) is ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)C1=C(Br)C2=CC=CC([N+](=O)[O-])=CC2N1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is PEJZKQXGAOPHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4/c1-2-27-19(24)18-17(20)15-5-3-4-14(23(25)26)10-16(15)22(18)11-12-6-8-13(21)9-7-12/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate?
ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 435.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 142136233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).