4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene

C13H18BrNO4 — CID 83013499

IUPAC4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
SMILESCOCC(Br)Cc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H18BrNO4/c1-9(2)19-13-7-10(6-11(14)8-18-3)4-5-12(13)15(16)17/h4-5,7,9,11H,6,8H2,1-3H3
InChIKeyCTPTXGIPLRXBRZ-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.33
Rot. Bonds7

About 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene

4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene (PubChem CID 83013499) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
PubChem CID83013499
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
SMILESCOCC(Br)Cc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H18BrNO4/c1-9(2)19-13-7-10(6-11(14)8-18-3)4-5-12(13)15(16)17/h4-5,7,9,11H,6,8H2,1-3H3
InChIKeyCTPTXGIPLRXBRZ-UHFFFAOYSA-N
XLogP3.33
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
CID 175048104
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene?
The IUPAC name of 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene (CID 83013499) is 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene.
What is the SMILES notation for 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene?
The canonical SMILES for 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene is COCC(Br)Cc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene?
The InChIKey is CTPTXGIPLRXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-9(2)19-13-7-10(6-11(14)8-18-3)4-5-12(13)15(16)17/h4-5,7,9,11H,6,8H2,1-3H3.
What are the key properties of 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene?
4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene has a molecular weight of 332.19 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene is sourced from PubChem (CID 83013499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).