methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

C14H13N3O6 — CID 102287846

IUPACmethyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C=Cc2c(cccc2[N+](=O)[O-])C1C[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6/c1-23-14(18)6-8-15-7-5-11-10(13(15)9-16(19)20)3-2-4-12(11)17(21)22/h2-8,13H,9H2,1H3/b8-6+
InChIKeyPZAITSXUPMHJAY-SOFGYWHQSA-N
MW319.27 g/mol
LogP1.89
Rot. Bonds5

About methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (PubChem CID 102287846) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
PubChem CID102287846
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Namemethyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C=Cc2c(cccc2[N+](=O)[O-])C1C[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6/c1-23-14(18)6-8-15-7-5-11-10(13(15)9-16(19)20)3-2-4-12(11)17(21)22/h2-8,13H,9H2,1H3/b8-6+
InChIKeyPZAITSXUPMHJAY-SOFGYWHQSA-N
XLogP1.89
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 12208318
methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 42611381
methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate
CID 102287845
ethyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287848
Methyl (2e)-3-[2-(3-methoxypropyl)-7-nitro-2,3-dihydro-1h-isoindol-1-yl]acrylate
CID 129875951
methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 134831199
methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate
CID 135051684
methyl 1-cyano-5-nitro-2(1H)-isoquinolinecarboxylate
CID 5182847
methyl (2Z,4Z)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate
CID 12878505
methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate
CID 15330581
5-Dimethylamino-2-nitro-4-[2-nitrophenyl]-2,4-pentadienoic acid methyl ester
CID 54524075
Methyl(2E)-3-(2-methyl-3-nitrophenyl)acrylate
CID 58288194

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (CID 102287846) is methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is COC(=O)/C=C/N1C=Cc2c(cccc2[N+](=O)[O-])C1C[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The InChIKey is PZAITSXUPMHJAY-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-23-14(18)6-8-15-7-5-11-10(13(15)9-16(19)20)3-2-4-12(11)17(21)22/h2-8,13H,9H2,1H3/b8-6+.
What are the key properties of methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate has a molecular weight of 319.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 102287846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).