1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene

C13H20NO5P — CID 15205358

IUPAC1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene
SMILESCC(C)OP(=O)(Cc1ccccc1[N+](=O)[O-])OC(C)C
InChIInChI=1S/C13H20NO5P/c1-10(2)18-20(17,19-11(3)4)9-12-7-5-6-8-13(12)14(15)16/h5-8,10-11H,9H2,1-4H3
InChIKeyNQBPOTAFZWFLNE-UHFFFAOYSA-N
MW301.28 g/mol
LogP4.14
Rot. Bonds7

About 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene

1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene (PubChem CID 15205358) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene
PubChem CID15205358
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene
SMILESCC(C)OP(=O)(Cc1ccccc1[N+](=O)[O-])OC(C)C
InChIInChI=1S/C13H20NO5P/c1-10(2)18-20(17,19-11(3)4)9-12-7-5-6-8-13(12)14(15)16/h5-8,10-11H,9H2,1-4H3
InChIKeyNQBPOTAFZWFLNE-UHFFFAOYSA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
methanol;(2-nitrophenyl)methanol
CID 70046885
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257

Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene?
The IUPAC name of 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene (CID 15205358) is 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene.
What is the SMILES notation for 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene?
The canonical SMILES for 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene is CC(C)OP(=O)(Cc1ccccc1[N+](=O)[O-])OC(C)C.
What is the InChIKey of 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene?
The InChIKey is NQBPOTAFZWFLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-10(2)18-20(17,19-11(3)4)9-12-7-5-6-8-13(12)14(15)16/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene?
1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene has a molecular weight of 301.28 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene is sourced from PubChem (CID 15205358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).