1-(4-bromobutoxy)-4-methyl-2-nitrobenzene

C11H14BrNO3 — CID 61313190

IUPAC1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
SMILESCc1ccc(OCCCCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14BrNO3/c1-9-4-5-11(10(8-9)13(14)15)16-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyOPBRXZIZFGCSFW-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene

1-(4-bromobutoxy)-4-methyl-2-nitrobenzene (PubChem CID 61313190) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
PubChem CID61313190
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
SMILESCc1ccc(OCCCCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14BrNO3/c1-9-4-5-11(10(8-9)13(14)15)16-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyOPBRXZIZFGCSFW-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-bromobutoxy)-4-methyl-2-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-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium
CID 2296968

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene (CID 61313190) is 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene is Cc1ccc(OCCCCBr)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene?
The InChIKey is OPBRXZIZFGCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-9-4-5-11(10(8-9)13(14)15)16-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene?
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene has a molecular weight of 288.14 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 61313190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).