[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate

C17H15N3O8 — CID 55402558

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O8/c1-10(16(21)18-11-4-3-5-12(8-11)19(23)24)28-17(22)14-9-13(20(25)26)6-7-15(14)27-2/h3-10H,1-2H3,(H,18,21)
InChIKeyAOSHRTZAKOILCT-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.70
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate (PubChem CID 55402558) has the molecular formula C17H15N3O8 and a molecular weight of 389.32 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
PubChem CID55402558
Molecular FormulaC17H15N3O8
Molecular Weight389.32 g/mol
Exact Mass389.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O8/c1-10(16(21)18-11-4-3-5-12(8-11)19(23)24)28-17(22)14-9-13(20(25)26)6-7-15(14)27-2/h3-10H,1-2H3,(H,18,21)
InChIKeyAOSHRTZAKOILCT-UHFFFAOYSA-N
XLogP2.70
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
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'}

Analyze [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55312104
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326225
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325289
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate (CID 55402558) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The InChIKey is AOSHRTZAKOILCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O8/c1-10(16(21)18-11-4-3-5-12(8-11)19(23)24)28-17(22)14-9-13(20(25)26)6-7-15(14)27-2/h3-10H,1-2H3,(H,18,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate has a molecular weight of 389.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 55402558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).