(4-propanoylphenyl) 3-methyl-2-nitrobenzoate

C17H15NO5 — CID 7928197

IUPAC(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
SMILESCCC(=O)c1ccc(OC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c1-3-15(19)12-7-9-13(10-8-12)23-17(20)14-6-4-5-11(2)16(14)18(21)22/h4-10H,3H2,1-2H3
InChIKeyTXUKYTNGJHEYON-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.72
Rot. Bonds5

About (4-propanoylphenyl) 3-methyl-2-nitrobenzoate

(4-propanoylphenyl) 3-methyl-2-nitrobenzoate (PubChem CID 7928197) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (4-propanoylphenyl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
PubChem CID7928197
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
SMILESCCC(=O)c1ccc(OC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c1-3-15(19)12-7-9-13(10-8-12)23-17(20)14-6-4-5-11(2)16(14)18(21)22/h4-10H,3H2,1-2H3
InChIKeyTXUKYTNGJHEYON-UHFFFAOYSA-N
XLogP3.72
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7290925
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
CID 7927784
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
CID 31312553
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
(4-propanoylphenyl) propanoate
CID 19170728
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (4-propanoylphenyl) 3-methyl-2-nitrobenzoate (CID 7928197) is (4-propanoylphenyl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (4-propanoylphenyl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (4-propanoylphenyl) 3-methyl-2-nitrobenzoate is CCC(=O)c1ccc(OC(=O)c2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of (4-propanoylphenyl) 3-methyl-2-nitrobenzoate?
The InChIKey is TXUKYTNGJHEYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-3-15(19)12-7-9-13(10-8-12)23-17(20)14-6-4-5-11(2)16(14)18(21)22/h4-10H,3H2,1-2H3.
What are the key properties of (4-propanoylphenyl) 3-methyl-2-nitrobenzoate?
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate has a molecular weight of 313.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7928197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).