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

C16H14ClN3O5 — CID 6915185

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-9-12(4-3-5-13(9)20(23)24)16(22)25-10(2)15(21)19-14-7-6-11(17)8-18-14/h3-8,10H,1-2H3,(H,18,19,21)
InChIKeyKUENYFSWMZYMEO-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.14
Rot. Bonds5

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

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 6915185) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID6915185
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-9-12(4-3-5-13(9)20(23)24)16(22)25-10(2)15(21)19-14-7-6-11(17)8-18-14/h3-8,10H,1-2H3,(H,18,19,21)
InChIKeyKUENYFSWMZYMEO-UHFFFAOYSA-N
XLogP3.14
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.14
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
[(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] 5-chloro-2-nitrobenzoate
CID 2602552
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840552
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678451
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382319
[(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
[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] benzoate
CID 2517073
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 6915185) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cccc1[N+](=O)[O-].
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is KUENYFSWMZYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-9-12(4-3-5-13(9)20(23)24)16(22)25-10(2)15(21)19-14-7-6-11(17)8-18-14/h3-8,10H,1-2H3,(H,18,19,21).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 363.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 6915185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).