[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate

C14H10ClN3O5 — CID 7866037

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H10ClN3O5/c15-10-4-5-12(16-7-10)17-13(19)8-23-14(20)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2,(H,16,17,19)
InChIKeyFJBHCVWTVKOZGQ-UHFFFAOYSA-N
MW335.70 g/mol
LogP2.44
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7866037) has the molecular formula C14H10ClN3O5 and a molecular weight of 335.70 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7866037
Molecular FormulaC14H10ClN3O5
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H10ClN3O5/c15-10-4-5-12(16-7-10)17-13(19)8-23-14(20)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2,(H,16,17,19)
InChIKeyFJBHCVWTVKOZGQ-UHFFFAOYSA-N
XLogP2.44
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 52.44
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

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
2-[[[(5-Chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester
CID 970084
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2544883
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2636191
[1-[(5-Chloropyridin-2-yl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 4785222
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-phenylacetate
CID 2477493
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
Methyl 3-[(4-methylpyridin-2-yl)carbamoyl]-5-nitrobenzoate
CID 690579
Methyl 3-[(5-methylpyridin-2-yl)carbamoyl]-5-nitrobenzoate
CID 798633
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] benzoate
CID 2493718
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567269
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625986

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate (CID 7866037) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is FJBHCVWTVKOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5/c15-10-4-5-12(16-7-10)17-13(19)8-23-14(20)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2,(H,16,17,19).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 335.70 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7866037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).