ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

C15H15BrN2O4 — CID 134831391

IUPACethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1C=Cc2c(Br)cccc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O4/c1-2-22-15(19)7-9-17-8-6-11-12(4-3-5-13(11)16)14(17)10-18(20)21/h3-9,14H,2,10H2,1H3/b9-7+
InChIKeyHHOLOWRUACHJBB-VQHVLOKHSA-N
MW367.20 g/mol
LogP3.13
Rot. Bonds5

About ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (PubChem CID 134831391) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
PubChem CID134831391
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Nameethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1C=Cc2c(Br)cccc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O4/c1-2-22-15(19)7-9-17-8-6-11-12(4-3-5-13(11)16)14(17)10-18(20)21/h3-9,14H,2,10H2,1H3/b9-7+
InChIKeyHHOLOWRUACHJBB-VQHVLOKHSA-N
XLogP3.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (CID 134831391) is ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is CCOC(=O)/C=C/N1C=Cc2c(Br)cccc2C1C[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The InChIKey is HHOLOWRUACHJBB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-2-22-15(19)7-9-17-8-6-11-12(4-3-5-13(11)16)14(17)10-18(20)21/h3-9,14H,2,10H2,1H3/b9-7+.
What are the key properties of ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate has a molecular weight of 367.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 134831391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).