[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

C25H18N2O7 — CID 46814038

IUPAC[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H18N2O7/c1-13-15(9-6-12-20(13)27(32)33)25(31)34-14(2)24(30)26-19-11-5-10-18-21(19)23(29)17-8-4-3-7-16(17)22(18)28/h3-12,14H,1-2H3,(H,26,30)
InChIKeyHPPLFXHQXTTYNN-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.86
Rot. Bonds5

About [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 46814038) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID46814038
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H18N2O7/c1-13-15(9-6-12-20(13)27(32)33)25(31)34-14(2)24(30)26-19-11-5-10-18-21(19)23(29)17-8-4-3-7-16(17)22(18)28/h3-12,14H,1-2H3,(H,26,30)
InChIKeyHPPLFXHQXTTYNN-UHFFFAOYSA-N
XLogP3.86
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate with MolForge

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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
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CID 7382319
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 6915185
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42901144
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 46814038) is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cccc1[N+](=O)[O-].
What is the InChIKey of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is HPPLFXHQXTTYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-13-15(9-6-12-20(13)27(32)33)25(31)34-14(2)24(30)26-19-11-5-10-18-21(19)23(29)17-8-4-3-7-16(17)22(18)28/h3-12,14H,1-2H3,(H,26,30).
What are the key properties of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 458.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 46814038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).