(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate

C14H13BrN2O4 — CID 7530683

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H13BrN2O4/c1-8(17)10(6-16)12(18)7-21-14(19)9-3-4-13(20-2)11(15)5-9/h3-5,10,17H,7H2,1-2H3/b17-8+
InChIKeyIJRQNQMXSOHFKU-CAOOACKPSA-N
MW353.17 g/mol
LogP2.36
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate

(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate (PubChem CID 7530683) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
PubChem CID7530683
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H13BrN2O4/c1-8(17)10(6-16)12(18)7-21-14(19)9-3-4-13(20-2)11(15)5-9/h3-5,10,17H,7H2,1-2H3/b17-8+
InChIKeyIJRQNQMXSOHFKU-CAOOACKPSA-N
XLogP2.36
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.36
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

(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7809440
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7250466
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 7956623
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate (CID 7530683) is (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate?
The InChIKey is IJRQNQMXSOHFKU-CAOOACKPSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-8(17)10(6-16)12(18)7-21-14(19)9-3-4-13(20-2)11(15)5-9/h3-5,10,17H,7H2,1-2H3/b17-8+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate?
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate has a molecular weight of 353.17 g/mol, XLogP of 2.36, 6 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-bromo-4-methoxybenzoate is sourced from PubChem (CID 7530683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).