(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate

C15H15BrN2O4 — CID 7880284

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O4/c1-10(18)13(8-17)14(19)9-22-15(20)5-6-21-12-4-2-3-11(16)7-12/h2-4,7,13,18H,5-6,9H2,1H3/b18-10+
InChIKeyCJBWOHAKEVKJBQ-VCHYOVAHSA-N
MW367.20 g/mol
LogP2.51
Rot. Bonds8

About (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate

(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate (PubChem CID 7880284) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate
PubChem CID7880284
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O4/c1-10(18)13(8-17)14(19)9-22-15(20)5-6-21-12-4-2-3-11(16)7-12/h2-4,7,13,18H,5-6,9H2,1H3/b18-10+
InChIKeyCJBWOHAKEVKJBQ-VCHYOVAHSA-N
XLogP2.51
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate
CID 7840205
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
methyl 3-(3-bromophenoxy)propanimidate
CID 95465484
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 42967362
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809414
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate (CID 7880284) is (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)CCOc1cccc(Br)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate?
The InChIKey is CJBWOHAKEVKJBQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-10(18)13(8-17)14(19)9-22-15(20)5-6-21-12-4-2-3-11(16)7-12/h2-4,7,13,18H,5-6,9H2,1H3/b18-10+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate?
(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate has a molecular weight of 367.20 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 7880284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).