2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate

C15H13N3O3 — CID 166279050

IUPAC2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESN#CC1(CCOC(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C15H13N3O3/c16-9-15(5-6-15)7-8-21-14(20)12-10-3-1-2-4-11(10)13(19)18-17-12/h1-4H,5-8H2,(H,18,19)
InChIKeyBJFCLAFJYABJIL-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.77
Rot. Bonds4

About 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate

2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 166279050) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID166279050
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESN#CC1(CCOC(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C15H13N3O3/c16-9-15(5-6-15)7-8-21-14(20)12-10-3-1-2-4-11(10)13(19)18-17-12/h1-4H,5-8H2,(H,18,19)
InChIKeyBJFCLAFJYABJIL-UHFFFAOYSA-N
XLogP1.77
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7503539
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
CID 136579625
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439
[2-(2-methoxyphenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785126
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530775
[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530771
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
N-(2-cyanoethyl)-N-cyclopropyl-4-oxo-3H-phthalazine-1-carboxamide
CID 61042455
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
CID 25234348

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate (CID 166279050) is 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate is N#CC1(CCOC(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is BJFCLAFJYABJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-9-15(5-6-15)7-8-21-14(20)12-10-3-1-2-4-11(10)13(19)18-17-12/h1-4H,5-8H2,(H,18,19).
What are the key properties of 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 166279050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).