(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine

C12H22NO3P — CID 6330264

IUPAC(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine
SMILESCCOP(=O)(/N=C1/C2CCC(C2)C1C)OCC
InChIInChI=1S/C12H22NO3P/c1-4-15-17(14,16-5-2)13-12-9(3)10-6-7-11(12)8-10/h9-11H,4-8H2,1-3H3/b13-12+
InChIKeyMLLBXCXWGRVBNV-OUKQBFOZSA-N
MW259.29 g/mol
LogP3.67
Rot. Bonds5

About (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine

(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine (PubChem CID 6330264) has the molecular formula C12H22NO3P and a molecular weight of 259.29 g/mol. Its IUPAC name is (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine
PubChem CID6330264
Molecular FormulaC12H22NO3P
Molecular Weight259.29 g/mol
Exact Mass259.13
IUPAC Name(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine
SMILESCCOP(=O)(/N=C1/C2CCC(C2)C1C)OCC
InChIInChI=1S/C12H22NO3P/c1-4-15-17(14,16-5-2)13-12-9(3)10-6-7-11(12)8-10/h9-11H,4-8H2,1-3H3/b13-12+
InChIKeyMLLBXCXWGRVBNV-OUKQBFOZSA-N
XLogP3.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine
CID 76958107
N-diethoxyphosphoryl-1,3-dithiolan-2-imine
CID 13689
(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
CID 131111268
(2R)-2-methyl-3-methylidenebicyclo[2.2.1]heptane
CID 91747572
(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane
CID 51013263
ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate
CID 98157899
1-diethoxyphosphoryl-5-methylcyclopentene
CID 11160270
(1S,5R)-3-ethoxybicyclo[3.2.1]octan-8-one
CID 158175784
3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 132581637
CID 131882906
CID 131882906
(1S,3S,4S,6R)-3,4-dimethyltricyclo[4.2.1.02,5]non-2(5)-ene
CID 101249321
2-ethoxybicyclo[2.2.2]octane
CID 13239318

Frequently Asked Questions

What is the IUPAC name of (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine (CID 6330264) is (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine is CCOP(=O)(/N=C1/C2CCC(C2)C1C)OCC.
What is the InChIKey of (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is MLLBXCXWGRVBNV-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H22NO3P/c1-4-15-17(14,16-5-2)13-12-9(3)10-6-7-11(12)8-10/h9-11H,4-8H2,1-3H3/b13-12+.
What are the key properties of (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine?
(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 259.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 6330264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).