[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

C17H16ClN3O6 — CID 46809201

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O6/c1-3-26-14-6-4-11(8-13(14)21(24)25)17(23)27-10(2)16(22)20-15-7-5-12(18)9-19-15/h4-10H,3H2,1-2H3,(H,19,20,22)
InChIKeyZUCLZSNXTXWHOK-UHFFFAOYSA-N
MW393.78 g/mol
LogP3.23
Rot. Bonds7

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 46809201) has the molecular formula C17H16ClN3O6 and a molecular weight of 393.78 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID46809201
Molecular FormulaC17H16ClN3O6
Molecular Weight393.78 g/mol
Exact Mass393.07
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O6/c1-3-26-14-6-4-11(8-13(14)21(24)25)17(23)27-10(2)16(22)20-15-7-5-12(18)9-19-15/h4-10H,3H2,1-2H3,(H,19,20,22)
InChIKeyZUCLZSNXTXWHOK-UHFFFAOYSA-N
XLogP3.23
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678451
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504426
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602552
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55362007
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876112
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 46809201) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is ZUCLZSNXTXWHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O6/c1-3-26-14-6-4-11(8-13(14)21(24)25)17(23)27-10(2)16(22)20-15-7-5-12(18)9-19-15/h4-10H,3H2,1-2H3,(H,19,20,22).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 393.78 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 46809201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).