2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid

C12H11N3O4 — CID 43450052

IUPAC2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
SMILESCN(CC(=O)O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H11N3O4/c1-14(7-11(16)17)10-5-4-9(15(18)19)8-3-2-6-13-12(8)10/h2-6H,7H2,1H3,(H,16,17)
InChIKeyUHNZRMUCGGPCFI-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.66
Rot. Bonds4

About 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid

2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid (PubChem CID 43450052) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
PubChem CID43450052
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
SMILESCN(CC(=O)O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H11N3O4/c1-14(7-11(16)17)10-5-4-9(15(18)19)8-3-2-6-13-12(8)10/h2-6H,7H2,1H3,(H,16,17)
InChIKeyUHNZRMUCGGPCFI-UHFFFAOYSA-N
XLogP1.66
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
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

N-methyl-N-(2-methylprop-2-enyl)-5-nitroquinolin-8-amine
CID 133439131
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 43809826
N-(3-imidazol-1-ylpropyl)-N-methyl-5-nitroquinolin-8-amine
CID 133376544
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine
CID 55532599
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid?
The IUPAC name of 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid (CID 43450052) is 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid is CN(CC(=O)O)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid?
The InChIKey is UHNZRMUCGGPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14(7-11(16)17)10-5-4-9(15(18)19)8-3-2-6-13-12(8)10/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid?
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid has a molecular weight of 261.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid is sourced from PubChem (CID 43450052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).