(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate

C18H12N2O8 — CID 1418956

IUPAC(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])cc2oc(C)c(C(=O)c3ccccc3)c2c1[N+](=O)[O-]
InChIInChI=1S/C18H12N2O8/c1-9-14(17(22)11-6-4-3-5-7-11)15-13(27-9)8-12(19(23)24)18(28-10(2)21)16(15)20(25)26/h3-8H,1-2H3
InChIKeyYNLIXHTYZGVNMO-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.71
Rot. Bonds5

About (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate

(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate (PubChem CID 1418956) has the molecular formula C18H12N2O8 and a molecular weight of 384.30 g/mol. Its IUPAC name is (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate.

Molecular Properties

Compound Name(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate
PubChem CID1418956
Molecular FormulaC18H12N2O8
Molecular Weight384.30 g/mol
Exact Mass384.06
IUPAC Name(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])cc2oc(C)c(C(=O)c3ccccc3)c2c1[N+](=O)[O-]
InChIInChI=1S/C18H12N2O8/c1-9-14(17(22)11-6-4-3-5-7-11)15-13(27-9)8-12(19(23)24)18(28-10(2)21)16(15)20(25)26/h3-8H,1-2H3
InChIKeyYNLIXHTYZGVNMO-UHFFFAOYSA-N
XLogP3.71
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
(10-nitroanthracen-9-yl) acetate
CID 177437243
[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate
CID 173323607
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate
CID 171976854
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate
CID 21459118

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate?
The IUPAC name of (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate (CID 1418956) is (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate.
What is the SMILES notation for (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate?
The canonical SMILES for (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate is CC(=O)Oc1c([N+](=O)[O-])cc2oc(C)c(C(=O)c3ccccc3)c2c1[N+](=O)[O-].
What is the InChIKey of (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate?
The InChIKey is YNLIXHTYZGVNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O8/c1-9-14(17(22)11-6-4-3-5-7-11)15-13(27-9)8-12(19(23)24)18(28-10(2)21)16(15)20(25)26/h3-8H,1-2H3.
What are the key properties of (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate?
(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate has a molecular weight of 384.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate is sourced from PubChem (CID 1418956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).