(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate

C16H13NO6 — CID 8868662

IUPAC(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO6/c1-10(18)11-6-7-14(15(9-11)22-2)23-16(19)12-4-3-5-13(8-12)17(20)21/h3-9H,1-2H3
InChIKeyCKVOBTSVZFTFJE-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.03
Rot. Bonds5

About (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate

(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate (PubChem CID 8868662) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
PubChem CID8868662
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO6/c1-10(18)11-6-7-14(15(9-11)22-2)23-16(19)12-4-3-5-13(8-12)17(20)21/h3-9H,1-2H3
InChIKeyCKVOBTSVZFTFJE-UHFFFAOYSA-N
XLogP3.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
CID 110529671
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
ethane;methyl 3-nitrobenzoate
CID 166455377
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate (CID 8868662) is (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate is COc1cc(C(C)=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate?
The InChIKey is CKVOBTSVZFTFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-10(18)11-6-7-14(15(9-11)22-2)23-16(19)12-4-3-5-13(8-12)17(20)21/h3-9H,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate?
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate has a molecular weight of 315.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 3-nitrobenzoate is sourced from PubChem (CID 8868662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).