1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene

C16H18NO5P — CID 71386557

IUPAC1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
SMILESCCOP(=O)(Oc1ccccc1[N+](=O)[O-])c1ccccc1CC
InChIInChI=1S/C16H18NO5P/c1-3-13-9-5-8-12-16(13)23(20,21-4-2)22-15-11-7-6-10-14(15)17(18)19/h5-12H,3-4H2,1-2H3
InChIKeyBVSMPRKVHSERJV-UHFFFAOYSA-N
MW335.30 g/mol
LogP4.09
Rot. Bonds7

About 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene

1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene (PubChem CID 71386557) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene.

Molecular Properties

Compound Name1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
PubChem CID71386557
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
SMILESCCOP(=O)(Oc1ccccc1[N+](=O)[O-])c1ccccc1CC
InChIInChI=1S/C16H18NO5P/c1-3-13-9-5-8-12-16(13)23(20,21-4-2)22-15-11-7-6-10-14(15)17(18)19/h5-12H,3-4H2,1-2H3
InChIKeyBVSMPRKVHSERJV-UHFFFAOYSA-N
XLogP4.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 54.09
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-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362
ethyl (2-hydroxyphenyl) (2-nitrophenyl) phosphate
CID 66973952
difluoro-(2-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 165355149
methyl (2-nitrophenyl) hydrogen phosphate
CID 131852175
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
CID 101078383
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
[2-[(2-ethylphenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353334
1-[methoxy(methyl)phosphoryl]-2-nitrobenzene
CID 126564149

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene?
The IUPAC name of 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene (CID 71386557) is 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene.
What is the SMILES notation for 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene?
The canonical SMILES for 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene is CCOP(=O)(Oc1ccccc1[N+](=O)[O-])c1ccccc1CC.
What is the InChIKey of 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene?
The InChIKey is BVSMPRKVHSERJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c1-3-13-9-5-8-12-16(13)23(20,21-4-2)22-15-11-7-6-10-14(15)17(18)19/h5-12H,3-4H2,1-2H3.
What are the key properties of 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene?
1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene has a molecular weight of 335.30 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene is sourced from PubChem (CID 71386557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).