[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

C8H15ClNO5P — CID 71434971

IUPAC[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
SMILESCCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC
InChIInChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11)
InChIKeyIWYQSQKKOOZLFH-UHFFFAOYSA-N
MW271.64 g/mol
LogP2.01
Rot. Bonds6

About [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate (PubChem CID 71434971) has the molecular formula C8H15ClNO5P and a molecular weight of 271.64 g/mol. Its IUPAC name is [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate.

Molecular Properties

Compound Name[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
PubChem CID71434971
Molecular FormulaC8H15ClNO5P
Molecular Weight271.64 g/mol
Exact Mass271.04
IUPAC Name[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
SMILESCCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC
InChIInChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11)
InChIKeyIWYQSQKKOOZLFH-UHFFFAOYSA-N
XLogP2.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.64
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
The IUPAC name of [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate (CID 71434971) is [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate.
What is the SMILES notation for [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
The canonical SMILES for [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC.
What is the InChIKey of [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
The InChIKey is IWYQSQKKOOZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11).
What are the key properties of [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate has a molecular weight of 271.64 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is sourced from PubChem (CID 71434971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).