4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene

C16H16BrNO3 — CID 107086703

IUPAC4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
SMILESCC(C)c1ccc(Oc2ccc(CBr)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16BrNO3/c1-11(2)13-4-6-14(7-5-13)21-16-8-3-12(10-17)9-15(16)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeyUDSFCIILWPZZFT-UHFFFAOYSA-N
MW350.21 g/mol
LogP5.41
Rot. Bonds5

About 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene

4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene (PubChem CID 107086703) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
PubChem CID107086703
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
SMILESCC(C)c1ccc(Oc2ccc(CBr)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16BrNO3/c1-11(2)13-4-6-14(7-5-13)21-16-8-3-12(10-17)9-15(16)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeyUDSFCIILWPZZFT-UHFFFAOYSA-N
XLogP5.41
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.21
LogP ≤ 55.41
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

4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene (CID 107086703) is 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene is CC(C)c1ccc(Oc2ccc(CBr)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene?
The InChIKey is UDSFCIILWPZZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11(2)13-4-6-14(7-5-13)21-16-8-3-12(10-17)9-15(16)18(19)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene?
4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene has a molecular weight of 350.21 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 107086703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).