[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium

C16H20N3O4+ — CID 8710504

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)Cc2ccco2)c1C
InChIInChI=1S/C16H19N3O4/c1-11-6-7-14(19(21)22)16(12(11)2)17-15(20)10-18(3)9-13-5-4-8-23-13/h4-8H,9-10H2,1-3H3,(H,17,20)/p+1
InChIKeyXHPQQUHGWVXFCQ-UHFFFAOYSA-O
MW318.35 g/mol
LogP1.46
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium (PubChem CID 8710504) has the molecular formula C16H20N3O4+ and a molecular weight of 318.35 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
PubChem CID8710504
Molecular FormulaC16H20N3O4+
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)Cc2ccco2)c1C
InChIInChI=1S/C16H19N3O4/c1-11-6-7-14(19(21)22)16(12(11)2)17-15(20)10-18(3)9-13-5-4-8-23-13/h4-8H,9-10H2,1-3H3,(H,17,20)/p+1
InChIKeyXHPQQUHGWVXFCQ-UHFFFAOYSA-O
XLogP1.46
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9334123
N-(2,3-dimethyl-6-nitrophenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8710505
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8717795
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9333255
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755838
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755839
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879506
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7571064

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium (CID 8710504) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)Cc2ccco2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium?
The InChIKey is XHPQQUHGWVXFCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O4/c1-11-6-7-14(19(21)22)16(12(11)2)17-15(20)10-18(3)9-13-5-4-8-23-13/h4-8H,9-10H2,1-3H3,(H,17,20)/p+1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium has a molecular weight of 318.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium is sourced from PubChem (CID 8710504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).