methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate

C22H20N2O5 — CID 102125044

IUPACmethyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate
SMILESC=CCCc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H20N2O5/c1-3-4-10-19-20(22(26)29-2)17-12-11-16(24(27)28)13-18(17)21(25)23(19)14-15-8-6-5-7-9-15/h3,5-9,11-13H,1,4,10,14H2,2H3
InChIKeyGFHISBLTKIWCMX-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.86
Rot. Bonds7

About methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate

methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate (PubChem CID 102125044) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate
PubChem CID102125044
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate
SMILESC=CCCc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H20N2O5/c1-3-4-10-19-20(22(26)29-2)17-12-11-16(24(27)28)13-18(17)21(25)23(19)14-15-8-6-5-7-9-15/h3,5-9,11-13H,1,4,10,14H2,2H3
InChIKeyGFHISBLTKIWCMX-UHFFFAOYSA-N
XLogP3.86
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-{[4-(2,3-dimethylphenyl)piperazinyl]carbonyl}-5-nitrobenzoate
CID 1344657
Methyl 2-(3-methyl-4-nitrobenzamido)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 5070249
Methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 5072070
Methyl 1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 1487878
2-Methyl-3-(3-nitrophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4176101
Methyl 2-(2-nitrobenzamido)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 5070245
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-((methyl(phenylmethoxy)amino)carbonyl)-4-(3-nitrophenyl)-, methyl ester
CID 3076990
Methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
CID 3800322
diethyl 1-(4-nitrobenzoyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 12777192
Methyl 6-(3-chloropropyl)-3-nitro-5,11-dioxoindeno[1,2-c]isoquinoline-9-carboxylate
CID 17755850
Methyl 6-(3-azidopropyl)-3-nitro-5,11-dioxoindeno[1,2-c]isoquinoline-9-carboxylate
CID 17756080
(5-Nitro-1,3-dioxoisoindol-2-yl)methyl benzoate
CID 44384835

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate (CID 102125044) is methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate is C=CCCc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
The InChIKey is GFHISBLTKIWCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-3-4-10-19-20(22(26)29-2)17-12-11-16(24(27)28)13-18(17)21(25)23(19)14-15-8-6-5-7-9-15/h3,5-9,11-13H,1,4,10,14H2,2H3.
What are the key properties of methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 102125044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).