1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene

C9H12NO5P — CID 87411362

IUPAC1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
SMILESCCOP(C)(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12NO5P/c1-3-14-16(2,13)15-9-7-5-4-6-8(9)10(11)12/h4-7H,3H2,1-2H3
InChIKeyNOBGYVMIMFVNIE-UHFFFAOYSA-N
MW245.17 g/mol
LogP2.83
Rot. Bonds5

About 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene

1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene (PubChem CID 87411362) has the molecular formula C9H12NO5P and a molecular weight of 245.17 g/mol. Its IUPAC name is 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene.

Molecular Properties

Compound Name1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
PubChem CID87411362
Molecular FormulaC9H12NO5P
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
SMILESCCOP(C)(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12NO5P/c1-3-14-16(2,13)15-9-7-5-4-6-8(9)10(11)12/h4-7H,3H2,1-2H3
InChIKeyNOBGYVMIMFVNIE-UHFFFAOYSA-N
XLogP2.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 52.83
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

ethyl (2-hydroxyphenyl) (2-nitrophenyl) phosphate
CID 66973952
[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
CID 101078383
1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
CID 71386557
difluoro-(2-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 165355149
methyl (2-nitrophenyl) hydrogen phosphate
CID 131852175
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
diethyl-(2-nitrophenoxy)alumane;hydrochloride
CID 174261460

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene?
The IUPAC name of 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene (CID 87411362) is 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene.
What is the SMILES notation for 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene?
The canonical SMILES for 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene is CCOP(C)(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene?
The InChIKey is NOBGYVMIMFVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5P/c1-3-14-16(2,13)15-9-7-5-4-6-8(9)10(11)12/h4-7H,3H2,1-2H3.
What are the key properties of 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene?
1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene has a molecular weight of 245.17 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene is sourced from PubChem (CID 87411362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).