[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

C16H20N3O5+ — CID 9103275

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-11-4-5-13(24-11)9-18(2)10-16(20)17-14-7-6-12(23-3)8-15(14)19(21)22/h4-8H,9-10H2,1-3H3,(H,17,20)/p+1
InChIKeyQQEORUKWFIYRSH-UHFFFAOYSA-O
MW334.35 g/mol
LogP1.16
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (PubChem CID 9103275) has the molecular formula C16H20N3O5+ and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
PubChem CID9103275
Molecular FormulaC16H20N3O5+
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-11-4-5-13(24-11)9-18(2)10-16(20)17-14-7-6-12(23-3)8-15(14)19(21)22/h4-8H,9-10H2,1-3H3,(H,17,20)/p+1
InChIKeyQQEORUKWFIYRSH-UHFFFAOYSA-O
XLogP1.16
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
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

N-(4-methoxy-2-nitrophenyl)-3-(5-methylfuran-2-yl)propanamide
CID 16648625
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168237
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801
N-(4-methoxy-2-nitrophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827015
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8718187

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (CID 9103275) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is COc1ccc(NC(=O)C[NH+](C)Cc2ccc(C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The InChIKey is QQEORUKWFIYRSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O5/c1-11-4-5-13(24-11)9-18(2)10-16(20)17-14-7-6-12(23-3)8-15(14)19(21)22/h4-8H,9-10H2,1-3H3,(H,17,20)/p+1.
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium has a molecular weight of 334.35 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is sourced from PubChem (CID 9103275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).