methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate

C17H13BrN2O4 — CID 72697899

IUPACmethyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H13BrN2O4/c1-24-17(21)16-8-11-4-2-3-5-12(11)10-19(16)15-7-6-13(20(22)23)9-14(15)18/h2-9H,10H2,1H3
InChIKeyOHGFAXOLGUNMEO-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.89
Rot. Bonds3

About methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate

methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate (PubChem CID 72697899) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
PubChem CID72697899
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Namemethyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H13BrN2O4/c1-24-17(21)16-8-11-4-2-3-5-12(11)10-19(16)15-7-6-13(20(22)23)9-14(15)18/h2-9H,10H2,1H3
InChIKeyOHGFAXOLGUNMEO-UHFFFAOYSA-N
XLogP3.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.89
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 methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate (CID 72697899) is methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate is COC(=O)C1=Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The InChIKey is OHGFAXOLGUNMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-24-17(21)16-8-11-4-2-3-5-12(11)10-19(16)15-7-6-13(20(22)23)9-14(15)18/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate has a molecular weight of 389.21 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 72697899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).