(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C15H13N3O5 — CID 7250575

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C15H13N3O5/c1-9(17)10(6-16)12(19)8-22-14(20)7-18-11-4-2-3-5-13(11)23-15(18)21/h2-5,10,17H,7-8H2,1H3/b17-9+
InChIKeyISFJAICTOWRBJX-RQZCQDPDSA-N
MW315.29 g/mol
LogP0.89
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7250575) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7250575
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C15H13N3O5/c1-9(17)10(6-16)12(19)8-22-14(20)7-18-11-4-2-3-5-13(11)23-15(18)21/h2-5,10,17H,7-8H2,1H3/b17-9+
InChIKeyISFJAICTOWRBJX-RQZCQDPDSA-N
XLogP0.89
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401195
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401421
(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7542484
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401180
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7432363
(1,3-dioxoisoindol-2-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400824
phenyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 3605071
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401217

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7250575) is (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is ISFJAICTOWRBJX-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9(17)10(6-16)12(19)8-22-14(20)7-18-11-4-2-3-5-13(11)23-15(18)21/h2-5,10,17H,7-8H2,1H3/b17-9+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 315.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7250575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).