(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate

C12H9NO6 — CID 21273824

IUPAC(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)N=C=O)c1
InChIInChI=1S/C12H9NO6/c1-7(15)18-10-3-9(12(17)13-6-14)4-11(5-10)19-8(2)16/h3-5H,1-2H3
InChIKeyJOVRSQKMLFBOKI-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.01
Rot. Bonds3

About (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate

(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate (PubChem CID 21273824) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate
PubChem CID21273824
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Name(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)N=C=O)c1
InChIInChI=1S/C12H9NO6/c1-7(15)18-10-3-9(12(17)13-6-14)4-11(5-10)19-8(2)16/h3-5H,1-2H3
InChIKeyJOVRSQKMLFBOKI-UHFFFAOYSA-N
XLogP1.01
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.01
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

(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
CID 154086900
methyl 3,5-diacetyloxybenzoate
CID 7474700
2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
CID 101248297
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
(4-fluoro-3-isocyanatophenyl) acetate
CID 169355152
[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 122548272
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate
CID 130231940
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate?
The IUPAC name of (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate (CID 21273824) is (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)N=C=O)c1.
What is the InChIKey of (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate?
The InChIKey is JOVRSQKMLFBOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c1-7(15)18-10-3-9(12(17)13-6-14)4-11(5-10)19-8(2)16/h3-5H,1-2H3.
What are the key properties of (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate?
(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate has a molecular weight of 263.20 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate is sourced from PubChem (CID 21273824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).