furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium

C15H18N3O4+ — CID 9334123

IUPACfuran-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+](C)Cc1ccco1
InChIInChI=1S/C15H17N3O4/c1-11-5-3-7-13(18(20)21)15(11)16-14(19)10-17(2)9-12-6-4-8-22-12/h3-8H,9-10H2,1-2H3,(H,16,19)/p+1
InChIKeyMYHWOLZLWAISSW-UHFFFAOYSA-O
MW304.33 g/mol
LogP1.15
Rot. Bonds6

About furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium

furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9334123) has the molecular formula C15H18N3O4+ and a molecular weight of 304.33 g/mol. Its IUPAC name is furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
PubChem CID9334123
Molecular FormulaC15H18N3O4+
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Namefuran-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+](C)Cc1ccco1
InChIInChI=1S/C15H17N3O4/c1-11-5-3-7-13(18(20)21)15(11)16-14(19)10-17(2)9-12-6-4-8-22-12/h3-8H,9-10H2,1-2H3,(H,16,19)/p+1
InChIKeyMYHWOLZLWAISSW-UHFFFAOYSA-O
XLogP1.15
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.15
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

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504
2-[cyclopropyl(furan-2-ylmethyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 47077887
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9136616
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9333255
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
furan-2-ylmethyl-methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8621091
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8900115
N-(2,3-dimethyl-6-nitrophenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8710505
[2-(4-ethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9333787
2-[methyl-[(2-methylphenyl)methyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8964424

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium (CID 9334123) is furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium is Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+](C)Cc1ccco1.
What is the InChIKey of furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is MYHWOLZLWAISSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O4/c1-11-5-3-7-13(18(20)21)15(11)16-14(19)10-17(2)9-12-6-4-8-22-12/h3-8H,9-10H2,1-2H3,(H,16,19)/p+1.
What are the key properties of furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 304.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9334123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).