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

C17H14N2O4 — CID 72697898

IUPACmethyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-23-17(20)16-10-12-4-2-3-5-13(12)11-18(16)14-6-8-15(9-7-14)19(21)22/h2-10H,11H2,1H3
InChIKeyJVVRFZIKMZBCAM-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.13
Rot. Bonds3

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

methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate (PubChem CID 72697898) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate
PubChem CID72697898
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-23-17(20)16-10-12-4-2-3-5-13(12)11-18(16)14-6-8-15(9-7-14)19(21)22/h2-10H,11H2,1H3
InChIKeyJVVRFZIKMZBCAM-UHFFFAOYSA-N
XLogP3.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.13
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-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate (CID 72697898) is methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate is COC(=O)C1=Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The InChIKey is JVVRFZIKMZBCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-17(20)16-10-12-4-2-3-5-13(12)11-18(16)14-6-8-15(9-7-14)19(21)22/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 72697898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).