[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate

C19H17N3O6 — CID 9454767

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C19H17N3O6/c23-17(11-28-19(25)14-6-2-4-8-16(14)22(26)27)21-15-7-3-1-5-13(15)18(24)20-12-9-10-12/h1-8,12H,9-11H2,(H,20,24)(H,21,23)
InChIKeyCRXFIMBRFXIODP-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.28
Rot. Bonds7

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 9454767) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID9454767
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C19H17N3O6/c23-17(11-28-19(25)14-6-2-4-8-16(14)22(26)27)21-15-7-3-1-5-13(15)18(24)20-12-9-10-12/h1-8,12H,9-11H2,(H,20,24)(H,21,23)
InChIKeyCRXFIMBRFXIODP-UHFFFAOYSA-N
XLogP2.28
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.28
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-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725538
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 16539773
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515793
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878545
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664244
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587081
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate (CID 9454767) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate is O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is CRXFIMBRFXIODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c23-17(11-28-19(25)14-6-2-4-8-16(14)22(26)27)21-15-7-3-1-5-13(15)18(24)20-12-9-10-12/h1-8,12H,9-11H2,(H,20,24)(H,21,23).
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 383.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 9454767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).