1-bromo-2-diethoxyphosphoryl-3-nitrobenzene

C10H13BrNO5P — CID 166610014

IUPAC1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
SMILESCCOP(=O)(OCC)c1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrNO5P/c1-3-16-18(15,17-4-2)10-8(11)6-5-7-9(10)12(13)14/h5-7H,3-4H2,1-2H3
InChIKeyPRVSZLCWQKVRKP-UHFFFAOYSA-N
MW338.09 g/mol
LogP3.25
Rot. Bonds6

About 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene

1-bromo-2-diethoxyphosphoryl-3-nitrobenzene (PubChem CID 166610014) has the molecular formula C10H13BrNO5P and a molecular weight of 338.09 g/mol. Its IUPAC name is 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
PubChem CID166610014
Molecular FormulaC10H13BrNO5P
Molecular Weight338.09 g/mol
Exact Mass336.97
IUPAC Name1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
SMILESCCOP(=O)(OCC)c1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrNO5P/c1-3-16-18(15,17-4-2)10-8(11)6-5-7-9(10)12(13)14/h5-7H,3-4H2,1-2H3
InChIKeyPRVSZLCWQKVRKP-UHFFFAOYSA-N
XLogP3.25
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 53.25
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

(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
CID 71386557
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208
1-bromo-2-nitrobenzene
CID 158366116
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene?
The IUPAC name of 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene (CID 166610014) is 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene is CCOP(=O)(OCC)c1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene?
The InChIKey is PRVSZLCWQKVRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrNO5P/c1-3-16-18(15,17-4-2)10-8(11)6-5-7-9(10)12(13)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene?
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene has a molecular weight of 338.09 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-diethoxyphosphoryl-3-nitrobenzene is sourced from PubChem (CID 166610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).