2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene

C10H12BrNO3 — CID 118918126

IUPAC2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
SMILESCCOCc1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C10H12BrNO3/c1-2-15-7-8-4-3-5-10(12(13)14)9(8)6-11/h3-5H,2,6-7H2,1H3
InChIKeyMVXQHPLYWUDRFP-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.03
Rot. Bonds5

About 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene

2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene (PubChem CID 118918126) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
PubChem CID118918126
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
SMILESCCOCc1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C10H12BrNO3/c1-2-15-7-8-4-3-5-10(12(13)14)9(8)6-11/h3-5H,2,6-7H2,1H3
InChIKeyMVXQHPLYWUDRFP-UHFFFAOYSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
(2-nitrophenyl)methoxymethanamine
CID 175012109
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene (CID 118918126) is 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene is CCOCc1cccc([N+](=O)[O-])c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene?
The InChIKey is MVXQHPLYWUDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-2-15-7-8-4-3-5-10(12(13)14)9(8)6-11/h3-5H,2,6-7H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene?
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene has a molecular weight of 274.11 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene is sourced from PubChem (CID 118918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).