[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate

C15H14N4O5 — CID 7540380

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H14N4O5/c1-2-7-16-15(23)17-11(20)8-24-14(22)12-9-5-3-4-6-10(9)13(21)19-18-12/h2-6H,1,7-8H2,(H,19,21)(H2,16,17,20,23)
InChIKeyINRWUFWCANWPTO-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.09
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7540380) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7540380
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H14N4O5/c1-2-7-16-15(23)17-11(20)8-24-14(22)12-9-5-3-4-6-10(9)13(21)19-18-12/h2-6H,1,7-8H2,(H,19,21)(H2,16,17,20,23)
InChIKeyINRWUFWCANWPTO-UHFFFAOYSA-N
XLogP0.09
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7508565
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785087
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785139
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate
CID 40665688
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(1H-indol-3-yl)acetate
CID 8896357
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534586
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2079481
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(tetrazol-1-yl)benzoate
CID 7399399

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7540380) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is INRWUFWCANWPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-2-7-16-15(23)17-11(20)8-24-14(22)12-9-5-3-4-6-10(9)13(21)19-18-12/h2-6H,1,7-8H2,(H,19,21)(H2,16,17,20,23).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7540380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).