2-[(6-nitroisoquinolin-1-yl)amino]acetic acid

C11H9N3O4 — CID 82571164

IUPAC2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
SMILESO=C(O)CNc1nccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H9N3O4/c15-10(16)6-13-11-9-2-1-8(14(17)18)5-7(9)3-4-12-11/h1-5H,6H2,(H,12,13)(H,15,16)
InChIKeySOHHARZALMEKDP-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.64
Rot. Bonds4

About 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid

2-[(6-nitroisoquinolin-1-yl)amino]acetic acid (PubChem CID 82571164) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
PubChem CID82571164
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
SMILESO=C(O)CNc1nccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H9N3O4/c15-10(16)6-13-11-9-2-1-8(14(17)18)5-7(9)3-4-12-11/h1-5H,6H2,(H,12,13)(H,15,16)
InChIKeySOHHARZALMEKDP-UHFFFAOYSA-N
XLogP1.64
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.64
H-Bond Donors ≤ 52
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

2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044
2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
CID 82570060
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
CID 82571400
3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide
CID 167809125
2-[(5-fluoroisoquinolin-1-yl)amino]acetic acid
CID 82570911
2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
CID 54581485
2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid
CID 82571193
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid (CID 82571164) is 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid is O=C(O)CNc1nccc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid?
The InChIKey is SOHHARZALMEKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-10(16)6-13-11-9-2-1-8(14(17)18)5-7(9)3-4-12-11/h1-5H,6H2,(H,12,13)(H,15,16).
What are the key properties of 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid?
2-[(6-nitroisoquinolin-1-yl)amino]acetic acid has a molecular weight of 247.21 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitroisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 82571164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).