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

C15H11Cl2N3O5 — CID 2602552

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H11Cl2N3O5/c1-8(14(21)19-13-5-3-10(17)7-18-13)25-15(22)11-6-9(16)2-4-12(11)20(23)24/h2-8H,1H3,(H,18,19,21)/t8-/m1/s1
InChIKeyXCDXPXIUGYGZAI-MRVPVSSYSA-N
MW384.18 g/mol
LogP3.48
Rot. Bonds5

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

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate (PubChem CID 2602552) has the molecular formula C15H11Cl2N3O5 and a molecular weight of 384.18 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
PubChem CID2602552
Molecular FormulaC15H11Cl2N3O5
Molecular Weight384.18 g/mol
Exact Mass383.01
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H11Cl2N3O5/c1-8(14(21)19-13-5-3-10(17)7-18-13)25-15(22)11-6-9(16)2-4-12(11)20(23)24/h2-8H,1H3,(H,18,19,21)/t8-/m1/s1
InChIKeyXCDXPXIUGYGZAI-MRVPVSSYSA-N
XLogP3.48
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.48
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

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 6915185
[(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
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602567
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7825094
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate (CID 2602552) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate is C[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The InChIKey is XCDXPXIUGYGZAI-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O5/c1-8(14(21)19-13-5-3-10(17)7-18-13)25-15(22)11-6-9(16)2-4-12(11)20(23)24/h2-8H,1H3,(H,18,19,21)/t8-/m1/s1.
What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate has a molecular weight of 384.18 g/mol, XLogP of 3.48, 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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2602552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).