1-[butyl(methoxy)phosphoryl]-2-nitrobenzene

C11H16NO4P — CID 117059286

IUPAC1-[butyl(methoxy)phosphoryl]-2-nitrobenzene
SMILESCCCCP(=O)(OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO4P/c1-3-4-9-17(15,16-2)11-8-6-5-7-10(11)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyBLGLJTPSXGKTFM-UHFFFAOYSA-N
MW257.23 g/mol
LogP2.94
Rot. Bonds6

About 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene

1-[butyl(methoxy)phosphoryl]-2-nitrobenzene (PubChem CID 117059286) has the molecular formula C11H16NO4P and a molecular weight of 257.23 g/mol. Its IUPAC name is 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[butyl(methoxy)phosphoryl]-2-nitrobenzene
PubChem CID117059286
Molecular FormulaC11H16NO4P
Molecular Weight257.23 g/mol
Exact Mass257.08
IUPAC Name1-[butyl(methoxy)phosphoryl]-2-nitrobenzene
SMILESCCCCP(=O)(OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO4P/c1-3-4-9-17(15,16-2)11-8-6-5-7-10(11)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyBLGLJTPSXGKTFM-UHFFFAOYSA-N
XLogP2.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methoxy(methyl)phosphoryl]-2-nitrobenzene
CID 126564149
(2-nitrophenyl)-propylphosphinic acid
CID 126564276
1-(5-methyldodecan-5-yl)-2-nitrobenzene
CID 134225641
butyl-(2-butyl-3-nitrophenoxy)phosphinic acid
CID 54481294
heptyl 2-nitrobenzenesulfonate
CID 19702404
1-dibutylphosphoryl-2-methoxybenzene
CID 15651948
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
1-butylsulfanyl-2-nitrobenzene
CID 12646349
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
methyl (2-nitrophenyl) hydrogen phosphate
CID 131852175
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
2-methyl-3-nitro-N-octylaniline
CID 43719582

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene?
The IUPAC name of 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene (CID 117059286) is 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene.
What is the SMILES notation for 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene?
The canonical SMILES for 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene is CCCCP(=O)(OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene?
The InChIKey is BLGLJTPSXGKTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO4P/c1-3-4-9-17(15,16-2)11-8-6-5-7-10(11)12(13)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene?
1-[butyl(methoxy)phosphoryl]-2-nitrobenzene has a molecular weight of 257.23 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methoxy)phosphoryl]-2-nitrobenzene is sourced from PubChem (CID 117059286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).