2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid

C12H11N3O4 — CID 43809826

IUPAC2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
SMILESCN(CC(=O)O)c1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-14(7-11(16)17)10-5-4-9-8(3-2-6-13-9)12(10)15(18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyNIPIIHPMKYACEY-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.66
Rot. Bonds4

About 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid

2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid (PubChem CID 43809826) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
PubChem CID43809826
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
SMILESCN(CC(=O)O)c1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-14(7-11(16)17)10-5-4-9-8(3-2-6-13-9)12(10)15(18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyNIPIIHPMKYACEY-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

2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 60840026
4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
CID 115658317
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 60501273
3-[(5-nitroquinolin-6-yl)-propan-2-ylamino]propan-1-ol
CID 61146074
5-nitroquinolin-6-ol
CID 3997706
2-[methyl-(6-methylquinolin-4-yl)amino]acetic acid
CID 83840395
(2R)-1-N-methyl-2-N-(5-nitroquinolin-6-yl)-1-N-phenylpropane-1,2-diamine
CID 97019806
5,6-dinitroquinoline
CID 119087514
2-[(5-aminoquinolin-6-yl)-methylamino]-N,N-dimethylacetamide
CID 43809689
1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
CID 55163543

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid?
The IUPAC name of 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid (CID 43809826) is 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid is CN(CC(=O)O)c1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid?
The InChIKey is NIPIIHPMKYACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14(7-11(16)17)10-5-4-9-8(3-2-6-13-9)12(10)15(18)19/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid?
2-[methyl-(5-nitroquinolin-6-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-6-yl)amino]acetic acid is sourced from PubChem (CID 43809826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).