1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene

C16H24Cl2NO4P — CID 10810731

IUPAC1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1OCCCCCCCCP(=O)(CCl)CCl
InChIInChI=1S/C16H24Cl2NO4P/c17-13-24(22,14-18)12-8-4-2-1-3-7-11-23-16-10-6-5-9-15(16)19(20)21/h5-6,9-10H,1-4,7-8,11-14H2
InChIKeyBUBOAAGYACCIBI-UHFFFAOYSA-N
MW396.25 g/mol
LogP6.07
Rot. Bonds13

About 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene

1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene (PubChem CID 10810731) has the molecular formula C16H24Cl2NO4P and a molecular weight of 396.25 g/mol. Its IUPAC name is 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene
PubChem CID10810731
Molecular FormulaC16H24Cl2NO4P
Molecular Weight396.25 g/mol
Exact Mass395.08
IUPAC Name1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1OCCCCCCCCP(=O)(CCl)CCl
InChIInChI=1S/C16H24Cl2NO4P/c17-13-24(22,14-18)12-8-4-2-1-3-7-11-23-16-10-6-5-9-15(16)19(20)21/h5-6,9-10H,1-4,7-8,11-14H2
InChIKeyBUBOAAGYACCIBI-UHFFFAOYSA-N
XLogP6.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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CID 28971679
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CID 63690144
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trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
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Frequently Asked Questions

What is the IUPAC name of 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene?
The IUPAC name of 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene (CID 10810731) is 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene?
The canonical SMILES for 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene is O=[N+]([O-])c1ccccc1OCCCCCCCCP(=O)(CCl)CCl.
What is the InChIKey of 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene?
The InChIKey is BUBOAAGYACCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2NO4P/c17-13-24(22,14-18)12-8-4-2-1-3-7-11-23-16-10-6-5-9-15(16)19(20)21/h5-6,9-10H,1-4,7-8,11-14H2.
What are the key properties of 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene?
1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene has a molecular weight of 396.25 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[bis(chloromethyl)phosphoryl]octoxy]-2-nitrobenzene is sourced from PubChem (CID 10810731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).