methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

C15H16N2O4 — CID 134831199

IUPACmethyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C(C)=Cc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-11-9-12-5-3-4-6-13(12)14(10-17(19)20)16(11)8-7-15(18)21-2/h3-9,14H,10H2,1-2H3/b8-7+
InChIKeyHNTPTJFMRRNXDW-BQYQJAHWSA-N
MW288.30 g/mol
LogP2.37
Rot. Bonds4

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

methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (PubChem CID 134831199) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
PubChem CID134831199
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C(C)=Cc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-11-9-12-5-3-4-6-13(12)14(10-17(19)20)16(11)8-7-15(18)21-2/h3-9,14H,10H2,1-2H3/b8-7+
InChIKeyHNTPTJFMRRNXDW-BQYQJAHWSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.37
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 methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (CID 134831199) is methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is COC(=O)/C=C/N1C(C)=Cc2ccccc2C1C[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The InChIKey is HNTPTJFMRRNXDW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-11-9-12-5-3-4-6-13(12)14(10-17(19)20)16(11)8-7-15(18)21-2/h3-9,14H,10H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 134831199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).