5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol

C13H20N4O4 — CID 174371396

IUPAC5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
SMILESCCN(CC)Cc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2
InChIInChI=1S/C13H20N4O4/c1-3-16(4-2)7-8-5-9(17(20)21)6-10-11(8)15-13(19)12(18)14-10/h5-6,12-15,18-19H,3-4,7H2,1-2H3
InChIKeyAGHKNRCOVKLQJL-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.91
Rot. Bonds5

About 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol

5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol (PubChem CID 174371396) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol.

Molecular Properties

Compound Name5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
PubChem CID174371396
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
SMILESCCN(CC)Cc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2
InChIInChI=1S/C13H20N4O4/c1-3-16(4-2)7-8-5-9(17(20)21)6-10-11(8)15-13(19)12(18)14-10/h5-6,12-15,18-19H,3-4,7H2,1-2H3
InChIKeyAGHKNRCOVKLQJL-UHFFFAOYSA-N
XLogP0.91
TPSA110.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid
CID 174370510
2-[2-amino-3-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 174358596
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol
CID 71398914
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
N-(cyclobutylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]ethanamine
CID 107401482
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
CID 143412707

Frequently Asked Questions

What is the IUPAC name of 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
The IUPAC name of 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol (CID 174371396) is 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol.
What is the SMILES notation for 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
The canonical SMILES for 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol is CCN(CC)Cc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2.
What is the InChIKey of 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
The InChIKey is AGHKNRCOVKLQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-16(4-2)7-8-5-9(17(20)21)6-10-11(8)15-13(19)12(18)14-10/h5-6,12-15,18-19H,3-4,7H2,1-2H3.
What are the key properties of 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol has a molecular weight of 296.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol is sourced from PubChem (CID 174371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).