(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate

C12H14NO6PSe — CID 102161031

IUPAC(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate
SMILESCC1(C)COP(=[Se])(OC(=O)c2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C12H14NO6PSe/c1-12(2)7-17-20(21,18-8-12)19-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,7-8H2,1-2H3
InChIKeyLFCPSAZRZDHRKP-UHFFFAOYSA-N
MW378.18 g/mol
LogP2.67
Rot. Bonds3

About (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate

(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate (PubChem CID 102161031) has the molecular formula C12H14NO6PSe and a molecular weight of 378.18 g/mol. Its IUPAC name is (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate
PubChem CID102161031
Molecular FormulaC12H14NO6PSe
Molecular Weight378.18 g/mol
Exact Mass378.97
IUPAC Name(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate
SMILESCC1(C)COP(=[Se])(OC(=O)c2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C12H14NO6PSe/c1-12(2)7-17-20(21,18-8-12)19-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,7-8H2,1-2H3
InChIKeyLFCPSAZRZDHRKP-UHFFFAOYSA-N
XLogP2.67
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
2-oxobutyl 4-nitrobenzoate
CID 121296257
4-nitro-N-trimethylsilylbenzamide
CID 12726300
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate?
The IUPAC name of (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate (CID 102161031) is (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate.
What is the SMILES notation for (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate?
The canonical SMILES for (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate is CC1(C)COP(=[Se])(OC(=O)c2ccc([N+](=O)[O-])cc2)OC1.
What is the InChIKey of (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate?
The InChIKey is LFCPSAZRZDHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO6PSe/c1-12(2)7-17-20(21,18-8-12)19-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate?
(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate has a molecular weight of 378.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate is sourced from PubChem (CID 102161031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).