(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate

C11H8BrNO5 — CID 15173723

IUPAC(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate
SMILESCC(=O)Oc1cc(N=C=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C11H8BrNO5/c1-6(15)17-10-4-8(13-5-14)3-9(12)11(10)18-7(2)16/h3-4H,1-2H3
InChIKeyZYHQVNXKZSKAMH-UHFFFAOYSA-N
MW314.09 g/mol
LogP2.27
Rot. Bonds3

About (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate

(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate (PubChem CID 15173723) has the molecular formula C11H8BrNO5 and a molecular weight of 314.09 g/mol. Its IUPAC name is (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate
PubChem CID15173723
Molecular FormulaC11H8BrNO5
Molecular Weight314.09 g/mol
Exact Mass312.96
IUPAC Name(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate
SMILESCC(=O)Oc1cc(N=C=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C11H8BrNO5/c1-6(15)17-10-4-8(13-5-14)3-9(12)11(10)18-7(2)16/h3-4H,1-2H3
InChIKeyZYHQVNXKZSKAMH-UHFFFAOYSA-N
XLogP2.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dibromo-4-hydroxyphenyl) acetate
CID 70199950
1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene
CID 169352305
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(5-bromo-2,4-dichlorophenyl) acetate
CID 70269521
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
2-acetyloxy-3-bromo-5-ethylbenzoic acid
CID 50883031
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
CID 15689630
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
CID 170874264
[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
CID 59745424

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate?
The IUPAC name of (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate (CID 15173723) is (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate?
The canonical SMILES for (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate is CC(=O)Oc1cc(N=C=O)cc(Br)c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate?
The InChIKey is ZYHQVNXKZSKAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO5/c1-6(15)17-10-4-8(13-5-14)3-9(12)11(10)18-7(2)16/h3-4H,1-2H3.
What are the key properties of (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate?
(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate has a molecular weight of 314.09 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate is sourced from PubChem (CID 15173723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).