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

C13H11N3O6 — CID 146455566

IUPAC2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H11N3O6/c1-15(7-11(17)18)13(19)22-10-5-4-9(16(20)21)8-3-2-6-14-12(8)10/h2-6H,7H2,1H3,(H,17,18)
InChIKeyNFWXISWWDQTCPA-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.66
Rot. Bonds4

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

2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid (PubChem CID 146455566) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
PubChem CID146455566
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H11N3O6/c1-15(7-11(17)18)13(19)22-10-5-4-9(16(20)21)8-3-2-6-14-12(8)10/h2-6H,7H2,1H3,(H,17,18)
InChIKeyNFWXISWWDQTCPA-UHFFFAOYSA-N
XLogP1.66
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
2-[methyl(quinolin-8-yloxycarbonyl)amino]acetic acid
CID 116819580
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
(5-nitroquinolin-8-yl) morpholine-4-carboxylate
CID 175460735
N,N-dibenzyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23738451
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid (CID 146455566) is 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid is CN(CC(=O)O)C(=O)Oc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid?
The InChIKey is NFWXISWWDQTCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-15(7-11(17)18)13(19)22-10-5-4-9(16(20)21)8-3-2-6-14-12(8)10/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid?
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 146455566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).