1-[2-(bromomethyl)butoxy]-4-nitrobenzene

C11H14BrNO3 — CID 64994794

IUPAC1-[2-(bromomethyl)butoxy]-4-nitrobenzene
SMILESCCC(CBr)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14BrNO3/c1-2-9(7-12)8-16-11-5-3-10(4-6-11)13(14)15/h3-6,9H,2,7-8H2,1H3
InChIKeyNYYIEWNQTKMGOH-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-(bromomethyl)butoxy]-4-nitrobenzene

1-[2-(bromomethyl)butoxy]-4-nitrobenzene (PubChem CID 64994794) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-4-nitrobenzene
PubChem CID64994794
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-[2-(bromomethyl)butoxy]-4-nitrobenzene
SMILESCCC(CBr)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14BrNO3/c1-2-9(7-12)8-16-11-5-3-10(4-6-11)13(14)15/h3-6,9H,2,7-8H2,1H3
InChIKeyNYYIEWNQTKMGOH-UHFFFAOYSA-N
XLogP3.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.39
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'}

Analyze 1-[2-(bromomethyl)butoxy]-4-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

4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline
CID 59215593
1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
CID 64995324
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
CID 64994734
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
CID 151939867
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-4-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-4-nitrobenzene (CID 64994794) is 1-[2-(bromomethyl)butoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-4-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-4-nitrobenzene is CCC(CBr)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-4-nitrobenzene?
The InChIKey is NYYIEWNQTKMGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-9(7-12)8-16-11-5-3-10(4-6-11)13(14)15/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-4-nitrobenzene?
1-[2-(bromomethyl)butoxy]-4-nitrobenzene has a molecular weight of 288.14 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxy]-4-nitrobenzene is sourced from PubChem (CID 64994794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).