isoquinolin-4-yl 2-nitroacetate

C11H8N2O4 — CID 139660360

IUPACisoquinolin-4-yl 2-nitroacetate
SMILESO=C(C[N+](=O)[O-])Oc1cncc2ccccc12
InChIInChI=1S/C11H8N2O4/c14-11(7-13(15)16)17-10-6-12-5-8-3-1-2-4-9(8)10/h1-6H,7H2
InChIKeySCLRHQRJYWQLDD-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.42
Rot. Bonds3

About isoquinolin-4-yl 2-nitroacetate

isoquinolin-4-yl 2-nitroacetate (PubChem CID 139660360) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is isoquinolin-4-yl 2-nitroacetate.

Molecular Properties

Compound Nameisoquinolin-4-yl 2-nitroacetate
PubChem CID139660360
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Nameisoquinolin-4-yl 2-nitroacetate
SMILESO=C(C[N+](=O)[O-])Oc1cncc2ccccc12
InChIInChI=1S/C11H8N2O4/c14-11(7-13(15)16)17-10-6-12-5-8-3-1-2-4-9(8)10/h1-6H,7H2
InChIKeySCLRHQRJYWQLDD-UHFFFAOYSA-N
XLogP1.42
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.42
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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Related Compounds

naphthalen-2-yl 2-nitroacetate
CID 139660327
(2-methylphenyl) 3-isoquinolin-4-ylpropanoate
CID 166215263
isoquinolin-4-yl 1-pentylindole-3-carboxylate
CID 124518753
4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
CID 113420196
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
naphthalen-1-yl 2-chloroacetate
CID 588968
(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
CID 103693021
2-isoquinolin-4-ylbutanoic acid
CID 63940915
4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
CID 104504776
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
3-isoquinolin-4-yl-2-phenylpropanoic acid
CID 81008724
dinaphthalen-1-yl dodecanedioate
CID 14512922

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl 2-nitroacetate?
The IUPAC name of isoquinolin-4-yl 2-nitroacetate (CID 139660360) is isoquinolin-4-yl 2-nitroacetate.
What is the SMILES notation for isoquinolin-4-yl 2-nitroacetate?
The canonical SMILES for isoquinolin-4-yl 2-nitroacetate is O=C(C[N+](=O)[O-])Oc1cncc2ccccc12.
What is the InChIKey of isoquinolin-4-yl 2-nitroacetate?
The InChIKey is SCLRHQRJYWQLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-11(7-13(15)16)17-10-6-12-5-8-3-1-2-4-9(8)10/h1-6H,7H2.
What are the key properties of isoquinolin-4-yl 2-nitroacetate?
isoquinolin-4-yl 2-nitroacetate has a molecular weight of 232.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-yl 2-nitroacetate is sourced from PubChem (CID 139660360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).