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

C15H12ClN3O5 — CID 7504426

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H12ClN3O5/c1-9(14(20)18-13-7-4-11(16)8-17-13)24-15(21)10-2-5-12(6-3-10)19(22)23/h2-9H,1H3,(H,17,18,20)/t9-/m1/s1
InChIKeyUNPOJCAZJHVDLA-SECBINFHSA-N
MW349.73 g/mol
LogP2.83
Rot. Bonds5

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

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7504426) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7504426
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H12ClN3O5/c1-9(14(20)18-13-7-4-11(16)8-17-13)24-15(21)10-2-5-12(6-3-10)19(22)23/h2-9H,1H3,(H,17,18,20)/t9-/m1/s1
InChIKeyUNPOJCAZJHVDLA-SECBINFHSA-N
XLogP2.83
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.83
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

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678451
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602552
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 6915185
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598774
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790141
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572190
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010460

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7504426) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is UNPOJCAZJHVDLA-SECBINFHSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-9(14(20)18-13-7-4-11(16)8-17-13)24-15(21)10-2-5-12(6-3-10)19(22)23/h2-9H,1H3,(H,17,18,20)/t9-/m1/s1.
What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 349.73 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7504426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).