4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane

C16H17Br4N2O5P — CID 161039553

IUPAC4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
SMILESBrP(Br)Br.Cc1ccc(CBr)cc1[N+](=O)[O-].Cc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO2.C8H9NO3.Br3P/c1-6-2-3-7(5-9)4-8(6)10(11)12;1-6-2-3-7(5-10)4-8(6)9(11)12;1-4(2)3/h2-4H,5H2,1H3;2-4,10H,5H2,1H3;
InChIKeyUARZWNJULZDOQX-UHFFFAOYSA-N
MW667.91 g/mol
LogP7.59
Rot. Bonds4

About 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane

4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane (PubChem CID 161039553) has the molecular formula C16H17Br4N2O5P and a molecular weight of 667.91 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
PubChem CID161039553
Molecular FormulaC16H17Br4N2O5P
Molecular Weight667.91 g/mol
Exact Mass663.76
IUPAC Name4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
SMILESBrP(Br)Br.Cc1ccc(CBr)cc1[N+](=O)[O-].Cc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO2.C8H9NO3.Br3P/c1-6-2-3-7(5-9)4-8(6)10(11)12;1-6-2-3-7(5-10)4-8(6)9(11)12;1-4(2)3/h2-4H,5H2,1H3;2-4,10H,5H2,1H3;
InChIKeyUARZWNJULZDOQX-UHFFFAOYSA-N
XLogP7.59
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.91
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
2-[4-(bromomethyl)-2-nitrophenyl]ethanol
CID 68828100
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
[4-(2,5-dimethyl-4-nitrophenoxy)-3-methylphenyl]methanol
CID 63184821
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide
CID 154879725
methyl-methylidene-[(4-methyl-3-nitrophenyl)methyl]-λ4-sulfane
CID 148599913
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane?
The IUPAC name of 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane (CID 161039553) is 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane.
What is the SMILES notation for 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane?
The canonical SMILES for 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane is BrP(Br)Br.Cc1ccc(CBr)cc1[N+](=O)[O-].Cc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane?
The InChIKey is UARZWNJULZDOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C8H9NO3.Br3P/c1-6-2-3-7(5-9)4-8(6)10(11)12;1-6-2-3-7(5-10)4-8(6)9(11)12;1-4(2)3/h2-4H,5H2,1H3;2-4,10H,5H2,1H3;.
What are the key properties of 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane?
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane has a molecular weight of 667.91 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane is sourced from PubChem (CID 161039553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).