3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane

C11H14NO5P-2 — CID 67256733

IUPAC3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
SMILESCCC(CC)(c1cccc([N+](=O)[O-])c1)P(=O)([O-])[O-]
InChIInChI=1S/C11H16NO5P/c1-3-11(4-2,18(15,16)17)9-6-5-7-10(8-9)12(13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/p-2
InChIKeyHYGXTXMRERRUSN-UHFFFAOYSA-L
MW271.21 g/mol
LogP1.52
Rot. Bonds5

About 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane

3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane (PubChem CID 67256733) has the molecular formula C11H14NO5P-2 and a molecular weight of 271.21 g/mol. Its IUPAC name is 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
PubChem CID67256733
Molecular FormulaC11H14NO5P-2
Molecular Weight271.21 g/mol
Exact Mass271.06
IUPAC Name3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
SMILESCCC(CC)(c1cccc([N+](=O)[O-])c1)P(=O)([O-])[O-]
InChIInChI=1S/C11H16NO5P/c1-3-11(4-2,18(15,16)17)9-6-5-7-10(8-9)12(13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/p-2
InChIKeyHYGXTXMRERRUSN-UHFFFAOYSA-L
XLogP1.52
TPSA106.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 51.52
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

2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
1-nitro-3-(trichloromethyl)benzene
CID 2777269
(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine
CID 71582264
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid
CID 174390406
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine
CID 551953
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
1,1-bis(3-nitrophenyl)butane-1,4-diol
CID 87319607
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane?
The IUPAC name of 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane (CID 67256733) is 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane?
The canonical SMILES for 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane is CCC(CC)(c1cccc([N+](=O)[O-])c1)P(=O)([O-])[O-].
What is the InChIKey of 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane?
The InChIKey is HYGXTXMRERRUSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16NO5P/c1-3-11(4-2,18(15,16)17)9-6-5-7-10(8-9)12(13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/p-2.
What are the key properties of 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane?
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane has a molecular weight of 271.21 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 67256733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).