ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate

C6H8BN2O2P — CID 123721448

IUPACethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate
SMILESC=Pc1bnc(C(=O)OCC)[nH]1
InChIInChI=1S/C6H8BN2O2P/c1-3-11-5(10)4-8-6(12-2)7-9-4/h2-3H2,1H3,(H,8,9)
InChIKeyUKZWJZGSNOWPQR-UHFFFAOYSA-N
MW181.93 g/mol
LogP-0.07
Rot. Bonds3

About ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate

ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate (PubChem CID 123721448) has the molecular formula C6H8BN2O2P and a molecular weight of 181.93 g/mol. Its IUPAC name is ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate
PubChem CID123721448
Molecular FormulaC6H8BN2O2P
Molecular Weight181.93 g/mol
Exact Mass182.04
IUPAC Nameethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate
SMILESC=Pc1bnc(C(=O)OCC)[nH]1
InChIInChI=1S/C6H8BN2O2P/c1-3-11-5(10)4-8-6(12-2)7-9-4/h2-3H2,1H3,(H,8,9)
InChIKeyUKZWJZGSNOWPQR-UHFFFAOYSA-N
XLogP-0.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.93
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
CID 59298245
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CID 166000101
ethyl 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 10584131
ethane;ethyl 1H-imidazole-2-carboxylate
CID 143717895
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
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ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
CID 91266565
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate?
The IUPAC name of ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate (CID 123721448) is ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate.
What is the SMILES notation for ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate?
The canonical SMILES for ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate is C=Pc1bnc(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate?
The InChIKey is UKZWJZGSNOWPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN2O2P/c1-3-11-5(10)4-8-6(12-2)7-9-4/h2-3H2,1H3,(H,8,9).
What are the key properties of ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate?
ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate has a molecular weight of 181.93 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate is sourced from PubChem (CID 123721448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).