ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate

C16H18BrN3O5 — CID 163599141

IUPACethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate
SMILESCCOC(=O)C1=C2CCc3cc(OC)c([N+](=O)[O-])cc3N2C(Br)N1C
InChIInChI=1S/C16H18BrN3O5/c1-4-25-15(21)14-10-6-5-9-7-13(24-3)12(20(22)23)8-11(9)19(10)16(17)18(14)2/h7-8,16H,4-6H2,1-3H3
InChIKeyGWCKRJBPWLVRQJ-UHFFFAOYSA-N
MW412.24 g/mol
LogP2.75
Rot. Bonds4

About ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate

ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate (PubChem CID 163599141) has the molecular formula C16H18BrN3O5 and a molecular weight of 412.24 g/mol. Its IUPAC name is ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate
PubChem CID163599141
Molecular FormulaC16H18BrN3O5
Molecular Weight412.24 g/mol
Exact Mass411.04
IUPAC Nameethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate
SMILESCCOC(=O)C1=C2CCc3cc(OC)c([N+](=O)[O-])cc3N2C(Br)N1C
InChIInChI=1S/C16H18BrN3O5/c1-4-25-15(21)14-10-6-5-9-7-13(24-3)12(20(22)23)8-11(9)19(10)16(17)18(14)2/h7-8,16H,4-6H2,1-3H3
InChIKeyGWCKRJBPWLVRQJ-UHFFFAOYSA-N
XLogP2.75
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate (CID 163599141) is ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate is CCOC(=O)C1=C2CCc3cc(OC)c([N+](=O)[O-])cc3N2C(Br)N1C.
What is the InChIKey of ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate?
The InChIKey is GWCKRJBPWLVRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O5/c1-4-25-15(21)14-10-6-5-9-7-13(24-3)12(20(22)23)8-11(9)19(10)16(17)18(14)2/h7-8,16H,4-6H2,1-3H3.
What are the key properties of ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate?
ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate has a molecular weight of 412.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bromo-7-methoxy-2-methyl-8-nitro-4,5-dihydro-1H-imidazo[1,5-a]quinoline-3-carboxylate is sourced from PubChem (CID 163599141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).