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

C15H12ClN3O5 — CID 30822885

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H12ClN3O5/c1-9(14(20)18-13-7-6-10(16)8-17-13)24-15(21)11-4-2-3-5-12(11)19(22)23/h2-9H,1H3,(H,17,18,20)/t9-/m1/s1
InChIKeyMBNFWFPPAJNEBQ-SECBINFHSA-N
MW349.73 g/mol
LogP2.83
Rot. Bonds5

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

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 30822885) 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] 2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID30822885
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H12ClN3O5/c1-9(14(20)18-13-7-6-10(16)8-17-13)24-15(21)11-4-2-3-5-12(11)19(22)23/h2-9H,1H3,(H,17,18,20)/t9-/m1/s1
InChIKeyMBNFWFPPAJNEBQ-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

[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] 5-chloro-2-nitrobenzoate
CID 2602552
[(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
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[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] 2,3-dimethylbenzoate
CID 2572218
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840552
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477460
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 30822885) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate is C[C@@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is MBNFWFPPAJNEBQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-9(14(20)18-13-7-6-10(16)8-17-13)24-15(21)11-4-2-3-5-12(11)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] 2-nitrobenzoate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-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] 2-nitrobenzoate is sourced from PubChem (CID 30822885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).