1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene

C14H20BrNO3 — CID 65016473

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
SMILESCc1ccc(OCC(CBr)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20BrNO3/c1-10-5-6-13(12(7-10)16(17)18)19-9-11(8-15)14(2,3)4/h5-7,11H,8-9H2,1-4H3
InChIKeyDTAOZLAMTMBHND-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.34
Rot. Bonds5

About 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene (PubChem CID 65016473) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
PubChem CID65016473
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
SMILESCc1ccc(OCC(CBr)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20BrNO3/c1-10-5-6-13(12(7-10)16(17)18)19-9-11(8-15)14(2,3)4/h5-7,11H,8-9H2,1-4H3
InChIKeyDTAOZLAMTMBHND-UHFFFAOYSA-N
XLogP4.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.34
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'}

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Related Compounds

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
CID 65014363
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
CID 65013123
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene (CID 65016473) is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene is Cc1ccc(OCC(CBr)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene?
The InChIKey is DTAOZLAMTMBHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10-5-6-13(12(7-10)16(17)18)19-9-11(8-15)14(2,3)4/h5-7,11H,8-9H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene?
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene has a molecular weight of 330.22 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 65016473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).