1-ethyl-4-(methoxymethyl)-2-nitrobenzene

C10H13NO3 — CID 12708566

IUPAC1-ethyl-4-(methoxymethyl)-2-nitrobenzene
SMILESCCc1ccc(COC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-3-9-5-4-8(7-14-2)6-10(9)11(12)13/h4-6H,3,7H2,1-2H3
InChIKeyTWXVWPHFIDWNMI-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.30
Rot. Bonds4

About 1-ethyl-4-(methoxymethyl)-2-nitrobenzene

1-ethyl-4-(methoxymethyl)-2-nitrobenzene (PubChem CID 12708566) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-ethyl-4-(methoxymethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-ethyl-4-(methoxymethyl)-2-nitrobenzene
PubChem CID12708566
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-ethyl-4-(methoxymethyl)-2-nitrobenzene
SMILESCCc1ccc(COC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-3-9-5-4-8(7-14-2)6-10(9)11(12)13/h4-6H,3,7H2,1-2H3
InChIKeyTWXVWPHFIDWNMI-UHFFFAOYSA-N
XLogP2.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(methoxymethyl)-1-[4-(methoxymethyl)-2-nitrophenoxy]-2-nitrobenzene
CID 174451307
6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine
CID 157166980
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
(4-ethyl-3-nitrophenyl) formate
CID 157109477
4-(methoxymethyl)-2-methyl-6-nitrophenol
CID 131500221
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(methoxymethyl)-2-nitrobenzene?
The IUPAC name of 1-ethyl-4-(methoxymethyl)-2-nitrobenzene (CID 12708566) is 1-ethyl-4-(methoxymethyl)-2-nitrobenzene.
What is the SMILES notation for 1-ethyl-4-(methoxymethyl)-2-nitrobenzene?
The canonical SMILES for 1-ethyl-4-(methoxymethyl)-2-nitrobenzene is CCc1ccc(COC)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-4-(methoxymethyl)-2-nitrobenzene?
The InChIKey is TWXVWPHFIDWNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-9-5-4-8(7-14-2)6-10(9)11(12)13/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-ethyl-4-(methoxymethyl)-2-nitrobenzene?
1-ethyl-4-(methoxymethyl)-2-nitrobenzene has a molecular weight of 195.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(methoxymethyl)-2-nitrobenzene is sourced from PubChem (CID 12708566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).