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

C9H10BrNO2 — CID 129096805

IUPAC2-(bromomethyl)-1-ethyl-3-nitrobenzene
SMILESCCc1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C9H10BrNO2/c1-2-7-4-3-5-9(11(12)13)8(7)6-10/h3-5H,2,6H2,1H3
InChIKeyNRGSPZXFQYXUHQ-UHFFFAOYSA-N
MW244.09 g/mol
LogP3.05
Rot. Bonds3

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

2-(bromomethyl)-1-ethyl-3-nitrobenzene (PubChem CID 129096805) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 2-(bromomethyl)-1-ethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-ethyl-3-nitrobenzene
PubChem CID129096805
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name2-(bromomethyl)-1-ethyl-3-nitrobenzene
SMILESCCc1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C9H10BrNO2/c1-2-7-4-3-5-9(11(12)13)8(7)6-10/h3-5H,2,6H2,1H3
InChIKeyNRGSPZXFQYXUHQ-UHFFFAOYSA-N
XLogP3.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-(bromomethyl)-1-ethyl-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
CID 118918126
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
2-ethyl-3-nitrophenol
CID 59302303
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
CID 118818877
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249
2-ethyl-3-nitrobenzoate
CID 21114937
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
3-[(2-ethyl-6-nitrophenyl)methoxy]-2-methylpyridine
CID 144784299

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-ethyl-3-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-ethyl-3-nitrobenzene (CID 129096805) is 2-(bromomethyl)-1-ethyl-3-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-ethyl-3-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-ethyl-3-nitrobenzene is CCc1cccc([N+](=O)[O-])c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-ethyl-3-nitrobenzene?
The InChIKey is NRGSPZXFQYXUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-2-7-4-3-5-9(11(12)13)8(7)6-10/h3-5H,2,6H2,1H3.
What are the key properties of 2-(bromomethyl)-1-ethyl-3-nitrobenzene?
2-(bromomethyl)-1-ethyl-3-nitrobenzene has a molecular weight of 244.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-ethyl-3-nitrobenzene is sourced from PubChem (CID 129096805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).