[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C16H15N3O7 — CID 23824731

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H15N3O7/c1-9(25-16(22)13-7-8-14(26-13)19(23)24)15(21)18-12-5-3-11(4-6-12)17-10(2)20/h3-9H,1-2H3,(H,17,20)(H,18,21)
InChIKeyKGGZGDVKOZARSQ-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.33
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 23824731) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID23824731
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H15N3O7/c1-9(25-16(22)13-7-8-14(26-13)19(23)24)15(21)18-12-5-3-11(4-6-12)17-10(2)20/h3-9H,1-2H3,(H,17,20)(H,18,21)
InChIKeyKGGZGDVKOZARSQ-UHFFFAOYSA-N
XLogP2.33
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454907
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2637595
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46790038
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 7967501
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 23824731) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is KGGZGDVKOZARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-9(25-16(22)13-7-8-14(26-13)19(23)24)15(21)18-12-5-3-11(4-6-12)17-10(2)20/h3-9H,1-2H3,(H,17,20)(H,18,21).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 361.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 23824731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).