1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene

C7H10Cl2NO4P — CID 13071028

IUPAC1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene
SMILESCCOP(=O)(OCC)C(N=C=O)=C(Cl)Cl
InChIInChI=1S/C7H10Cl2NO4P/c1-3-13-15(12,14-4-2)7(6(8)9)10-5-11/h3-4H2,1-2H3
InChIKeySXNARFFQDPHCPK-UHFFFAOYSA-N
MW274.04 g/mol
LogP3.19
Rot. Bonds6

About 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene

1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene (PubChem CID 13071028) has the molecular formula C7H10Cl2NO4P and a molecular weight of 274.04 g/mol. Its IUPAC name is 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene.

Molecular Properties

Compound Name1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene
PubChem CID13071028
Molecular FormulaC7H10Cl2NO4P
Molecular Weight274.04 g/mol
Exact Mass272.97
IUPAC Name1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene
SMILESCCOP(=O)(OCC)C(N=C=O)=C(Cl)Cl
InChIInChI=1S/C7H10Cl2NO4P/c1-3-13-15(12,14-4-2)7(6(8)9)10-5-11/h3-4H2,1-2H3
InChIKeySXNARFFQDPHCPK-UHFFFAOYSA-N
XLogP3.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.04
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-diethoxyphosphorylethene
CID 11481045
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125
bis(diethoxyphosphoryl)methanimine
CID 87803281
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
(Z)-1-chloro-2-diethoxyphosphoryl-1-ethoxyprop-1-ene
CID 23272868
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
CID 134917403
(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile
CID 23421980
(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate
CID 13428132
1-diethoxyphosphoryl-N-propan-2-ylethanimine
CID 151285044

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene?
The IUPAC name of 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene (CID 13071028) is 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene.
What is the SMILES notation for 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene?
The canonical SMILES for 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene is CCOP(=O)(OCC)C(N=C=O)=C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene?
The InChIKey is SXNARFFQDPHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2NO4P/c1-3-13-15(12,14-4-2)7(6(8)9)10-5-11/h3-4H2,1-2H3.
What are the key properties of 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene?
1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene has a molecular weight of 274.04 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene is sourced from PubChem (CID 13071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).