1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene

C16H16BrNO3 — CID 115558046

IUPAC1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
SMILESO=[N+]([O-])c1cc(COCCCc2ccccc2)ccc1Br
InChIInChI=1S/C16H16BrNO3/c17-15-9-8-14(11-16(15)18(19)20)12-21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyQIEUFNMJEFIKBF-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.51
Rot. Bonds7

About 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene

1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene (PubChem CID 115558046) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
PubChem CID115558046
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
SMILESO=[N+]([O-])c1cc(COCCCc2ccccc2)ccc1Br
InChIInChI=1S/C16H16BrNO3/c17-15-9-8-14(11-16(15)18(19)20)12-21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyQIEUFNMJEFIKBF-UHFFFAOYSA-N
XLogP4.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
2-bromo-5-(3-phenylpropoxymethyl)aniline
CID 115557539
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
4-(butoxymethyl)-2-nitroaniline
CID 62195712
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene?
The IUPAC name of 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene (CID 115558046) is 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene.
What is the SMILES notation for 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene?
The canonical SMILES for 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene is O=[N+]([O-])c1cc(COCCCc2ccccc2)ccc1Br.
What is the InChIKey of 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene?
The InChIKey is QIEUFNMJEFIKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-15-9-8-14(11-16(15)18(19)20)12-21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene?
1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene has a molecular weight of 350.21 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene is sourced from PubChem (CID 115558046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).