[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate

C19H19N3O6 — CID 7842607

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c1-11-7-16(17(22(26)27)8-12(11)2)21-18(24)10-28-19(25)14-5-4-6-15(9-14)20-13(3)23/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyXFMHSOMJLUECLC-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.97
Rot. Bonds6

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 7842607) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID7842607
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c1-11-7-16(17(22(26)27)8-12(11)2)21-18(24)10-28-19(25)14-5-4-6-15(9-14)20-13(3)23/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyXFMHSOMJLUECLC-UHFFFAOYSA-N
XLogP2.97
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate (CID 7842607) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is XFMHSOMJLUECLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-11-7-16(17(22(26)27)8-12(11)2)21-18(24)10-28-19(25)14-5-4-6-15(9-14)20-13(3)23/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 385.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 7842607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).