[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate

C16H13N3O7 — CID 7891092

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-9-2-3-10(6-13(9)18(22)23)15(20)8-26-16(21)11-4-5-12(17)14(7-11)19(24)25/h2-7H,8,17H2,1H3
InChIKeyMWHZGTYLLAPBAX-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.43
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7891092) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7891092
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-9-2-3-10(6-13(9)18(22)23)15(20)8-26-16(21)11-4-5-12(17)14(7-11)19(24)25/h2-7H,8,17H2,1H3
InChIKeyMWHZGTYLLAPBAX-UHFFFAOYSA-N
XLogP2.43
TPSA155.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904138
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
CID 4240647
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395520

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7891092) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is MWHZGTYLLAPBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-9-2-3-10(6-13(9)18(22)23)15(20)8-26-16(21)11-4-5-12(17)14(7-11)19(24)25/h2-7H,8,17H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 359.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7891092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).