1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene

C12H17ClNO5P — CID 174578968

IUPAC1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
SMILESCCOP(=O)(OCC)C(Cl)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClNO5P/c1-3-18-20(17,19-4-2)12(13)9-10-7-5-6-8-11(10)14(15)16/h5-8,12H,3-4,9H2,1-2H3
InChIKeyWXVOQRNAUCYLHJ-UHFFFAOYSA-N
MW321.70 g/mol
LogP3.97
Rot. Bonds8

About 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene

1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene (PubChem CID 174578968) has the molecular formula C12H17ClNO5P and a molecular weight of 321.70 g/mol. Its IUPAC name is 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
PubChem CID174578968
Molecular FormulaC12H17ClNO5P
Molecular Weight321.70 g/mol
Exact Mass321.05
IUPAC Name1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
SMILESCCOP(=O)(OCC)C(Cl)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClNO5P/c1-3-18-20(17,19-4-2)12(13)9-10-7-5-6-8-11(10)14(15)16/h5-8,12H,3-4,9H2,1-2H3
InChIKeyWXVOQRNAUCYLHJ-UHFFFAOYSA-N
XLogP3.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61078393
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene
CID 103166478
2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene (CID 174578968) is 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene is CCOP(=O)(OCC)C(Cl)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene?
The InChIKey is WXVOQRNAUCYLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClNO5P/c1-3-18-20(17,19-4-2)12(13)9-10-7-5-6-8-11(10)14(15)16/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene?
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene has a molecular weight of 321.70 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene is sourced from PubChem (CID 174578968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).