1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene

C13H18NO5P — CID 102133820

IUPAC1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO5P/c1-3-18-20(17,19-4-2)13-9-12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyUBTJATMJBBSUMT-OLZOCXBDSA-N
MW299.26 g/mol
LogP3.72
Rot. Bonds7

About 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene

1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene (PubChem CID 102133820) has the molecular formula C13H18NO5P and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
PubChem CID102133820
Molecular FormulaC13H18NO5P
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO5P/c1-3-18-20(17,19-4-2)13-9-12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyUBTJATMJBBSUMT-OLZOCXBDSA-N
XLogP3.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.72
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-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 102494183
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
2-methoxy-N-[[2-(4-nitrophenyl)cyclopropyl]methyl]ethanamine
CID 62712107
N-[[2-(4-nitrophenyl)cyclopropyl]methyl]propan-1-amine
CID 62703868
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran
CID 101062437
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
CID 12966879
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene?
The IUPAC name of 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene (CID 102133820) is 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene is CCOP(=O)(OCC)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene?
The InChIKey is UBTJATMJBBSUMT-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18NO5P/c1-3-18-20(17,19-4-2)13-9-12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene?
1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene has a molecular weight of 299.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene is sourced from PubChem (CID 102133820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).