[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate

C19H15N3O5 — CID 55524352

IUPAC[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate
SMILESCC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H15N3O5/c1-12(27-19(24)13-5-2-6-14(11-13)22(25)26)18(23)21-17-9-3-8-16-15(17)7-4-10-20-16/h2-12H,1H3,(H,21,23)
InChIKeyTTYYEYPUYZOGOQ-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.33
Rot. Bonds5

About [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate (PubChem CID 55524352) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate
PubChem CID55524352
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate
SMILESCC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H15N3O5/c1-12(27-19(24)13-5-2-6-14(11-13)22(25)26)18(23)21-17-9-3-8-16-15(17)7-4-10-20-16/h2-12H,1H3,(H,21,23)
InChIKeyTTYYEYPUYZOGOQ-UHFFFAOYSA-N
XLogP3.33
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
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

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 55541783
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 55525549
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
CID 55525564
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55526192
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-methylindole-3-carboxylate
CID 34021587

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate (CID 55524352) is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate is CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate?
The InChIKey is TTYYEYPUYZOGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-12(27-19(24)13-5-2-6-14(11-13)22(25)26)18(23)21-17-9-3-8-16-15(17)7-4-10-20-16/h2-12H,1H3,(H,21,23).
What are the key properties of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate?
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate has a molecular weight of 365.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 55524352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).