(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide

C18H19N2O6P — CID 12966879

IUPAC(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
SMILESCCOP1(=O)[C@H](c2ccc([N+](=O)[O-])cc2)CC[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N2O6P/c1-2-26-27(25)17(13-3-7-15(8-4-13)19(21)22)11-12-18(27)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,2,11-12H2,1H3/t17-,18-/m0/s1
InChIKeyGHJBOGOSGJMLNW-ROUUACIJSA-N
MW390.33 g/mol
LogP5.39
Rot. Bonds6

About (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide

(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide (PubChem CID 12966879) has the molecular formula C18H19N2O6P and a molecular weight of 390.33 g/mol. Its IUPAC name is (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide.

Molecular Properties

Compound Name(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
PubChem CID12966879
Molecular FormulaC18H19N2O6P
Molecular Weight390.33 g/mol
Exact Mass390.10
IUPAC Name(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
SMILESCCOP1(=O)[C@H](c2ccc([N+](=O)[O-])cc2)CC[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N2O6P/c1-2-26-27(25)17(13-3-7-15(8-4-13)19(21)22)11-12-18(27)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,2,11-12H2,1H3/t17-,18-/m0/s1
InChIKeyGHJBOGOSGJMLNW-ROUUACIJSA-N
XLogP5.39
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
iodomethane;molecular hydrogen;nitrobenzene;propane
CID 91104361
1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
CID 102133820
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7392901
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide?
The IUPAC name of (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide (CID 12966879) is (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide.
What is the SMILES notation for (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide?
The canonical SMILES for (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide is CCOP1(=O)[C@H](c2ccc([N+](=O)[O-])cc2)CC[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide?
The InChIKey is GHJBOGOSGJMLNW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H19N2O6P/c1-2-26-27(25)17(13-3-7-15(8-4-13)19(21)22)11-12-18(27)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,2,11-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide?
(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide has a molecular weight of 390.33 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide is sourced from PubChem (CID 12966879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).