methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate

C21H20N2O5 — CID 102125042

IUPACmethyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
SMILESCCCc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H20N2O5/c1-3-7-18-19(21(25)28-2)16-11-10-15(23(26)27)12-17(16)20(24)22(18)13-14-8-5-4-6-9-14/h4-6,8-12H,3,7,13H2,1-2H3
InChIKeySSBRNUHBABZMER-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate

methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate (PubChem CID 102125042) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
PubChem CID102125042
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
SMILESCCCc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H20N2O5/c1-3-7-18-19(21(25)28-2)16-11-10-15(23(26)27)12-17(16)20(24)22(18)13-14-8-5-4-6-9-14/h4-6,8-12H,3,7,13H2,1-2H3
InChIKeySSBRNUHBABZMER-UHFFFAOYSA-N
XLogP3.70
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate (CID 102125042) is methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate is CCCc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate?
The InChIKey is SSBRNUHBABZMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-7-18-19(21(25)28-2)16-11-10-15(23(26)27)12-17(16)20(24)22(18)13-14-8-5-4-6-9-14/h4-6,8-12H,3,7,13H2,1-2H3.
What are the key properties of methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate?
methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate is sourced from PubChem (CID 102125042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).