[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C14H12ClN3O4 — CID 3000043

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClN3O4/c1-9(13(19)17-12-3-2-11(15)8-16-12)22-14(20)10-4-6-18(21)7-5-10/h2-9H,1H3,(H,16,17,19)
InChIKeyDNTMRACYVIZFCM-UHFFFAOYSA-N
MW321.72 g/mol
LogP1.55
Rot. Bonds4

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 3000043) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID3000043
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClN3O4/c1-9(13(19)17-12-3-2-11(15)8-16-12)22-14(20)10-4-6-18(21)7-5-10/h2-9H,1H3,(H,16,17,19)
InChIKeyDNTMRACYVIZFCM-UHFFFAOYSA-N
XLogP1.55
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(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] 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] 3-methoxybenzoate
CID 7703108
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598774
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010460
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477460
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876112
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572218
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548513

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 3000043) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is DNTMRACYVIZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-9(13(19)17-12-3-2-11(15)8-16-12)22-14(20)10-4-6-18(21)7-5-10/h2-9H,1H3,(H,16,17,19).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 321.72 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 3000043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).