1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene

C9H18NO4P — CID 174930792

IUPAC1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene
SMILESCCOP(=O)(C=CC(C)(C)N=O)OCC
InChIInChI=1S/C9H18NO4P/c1-5-13-15(12,14-6-2)8-7-9(3,4)10-11/h7-8H,5-6H2,1-4H3
InChIKeyKMBFTIBTCPCFJX-UHFFFAOYSA-N
MW235.22 g/mol
LogP3.31
Rot. Bonds7

About 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene

1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene (PubChem CID 174930792) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene
PubChem CID174930792
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene
SMILESCCOP(=O)(C=CC(C)(C)N=O)OCC
InChIInChI=1S/C9H18NO4P/c1-5-13-15(12,14-6-2)8-7-9(3,4)10-11/h7-8H,5-6H2,1-4H3
InChIKeyKMBFTIBTCPCFJX-UHFFFAOYSA-N
XLogP3.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134857162
CID 134857162
1-diethoxyphosphoryl-3-methylbut-1-ene
CID 71407469
(1E,3E)-1-diethoxyphosphorylhexa-1,3-diene
CID 13450210
[(E)-2-diethoxyphosphorylethenoxy]-trimethylsilane
CID 23415625
(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol
CID 15453808
(1E,3E)-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 139664435
3-(diethoxyphosphorylmethylidene)oxetane
CID 46203851
tributyl-[(E)-2-diethoxyphosphorylethenyl]stannane
CID 177387685
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
1,1-diethoxyethyl(ethoxy)phosphinic acid
CID 150387387
ethyl (1E)-N-diethoxyphosphorylmethanimidate
CID 11127522
ethoxy-[1-[ethoxy(hydroxy)phosphoryl]ethenyl]phosphinic acid
CID 101374265

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene?
The IUPAC name of 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene (CID 174930792) is 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene.
What is the SMILES notation for 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene?
The canonical SMILES for 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene is CCOP(=O)(C=CC(C)(C)N=O)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene?
The InChIKey is KMBFTIBTCPCFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-5-13-15(12,14-6-2)8-7-9(3,4)10-11/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene?
1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene has a molecular weight of 235.22 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene is sourced from PubChem (CID 174930792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).