(3-acetylphenyl) 4-methoxy-3-nitrobenzoate

C16H13NO6 — CID 7924231

IUPAC(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6/c1-10(18)11-4-3-5-13(8-11)23-16(19)12-6-7-15(22-2)14(9-12)17(20)21/h3-9H,1-2H3
InChIKeyJCCXRQCGRAOCNO-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.03
Rot. Bonds5

About (3-acetylphenyl) 4-methoxy-3-nitrobenzoate

(3-acetylphenyl) 4-methoxy-3-nitrobenzoate (PubChem CID 7924231) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (3-acetylphenyl) 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
PubChem CID7924231
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6/c1-10(18)11-4-3-5-13(8-11)23-16(19)12-6-7-15(22-2)14(9-12)17(20)21/h3-9H,1-2H3
InChIKeyJCCXRQCGRAOCNO-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

(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 4-methoxy-3-nitrobenzoate?
The IUPAC name of (3-acetylphenyl) 4-methoxy-3-nitrobenzoate (CID 7924231) is (3-acetylphenyl) 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (3-acetylphenyl) 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (3-acetylphenyl) 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of (3-acetylphenyl) 4-methoxy-3-nitrobenzoate?
The InChIKey is JCCXRQCGRAOCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-10(18)11-4-3-5-13(8-11)23-16(19)12-6-7-15(22-2)14(9-12)17(20)21/h3-9H,1-2H3.
What are the key properties of (3-acetylphenyl) 4-methoxy-3-nitrobenzoate?
(3-acetylphenyl) 4-methoxy-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 (3-acetylphenyl) 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7924231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).