1-(3-bromopropoxy)-2-methyl-3-nitrobenzene

C10H12BrNO3 — CID 43437961

IUPAC1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(OCCCBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-8-9(12(13)14)4-2-5-10(8)15-7-3-6-11/h2,4-5H,3,6-7H2,1H3
InChIKeyGPMBWCHBNQXEHK-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.07
Rot. Bonds5

About 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene

1-(3-bromopropoxy)-2-methyl-3-nitrobenzene (PubChem CID 43437961) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
PubChem CID43437961
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(OCCCBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-8-9(12(13)14)4-2-5-10(8)15-7-3-6-11/h2,4-5H,3,6-7H2,1H3
InChIKeyGPMBWCHBNQXEHK-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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'}

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Related Compounds

1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
CID 141129742
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene (CID 43437961) is 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene is Cc1c(OCCCBr)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene?
The InChIKey is GPMBWCHBNQXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-8-9(12(13)14)4-2-5-10(8)15-7-3-6-11/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene?
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene has a molecular weight of 274.11 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 43437961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).