[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate

C14H10ClN3O5 — CID 7834708

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccnc1Cl
InChIInChI=1S/C14H10ClN3O5/c15-13-11(2-1-7-16-13)17-12(19)8-23-14(20)9-3-5-10(6-4-9)18(21)22/h1-7H,8H2,(H,17,19)
InChIKeyVNZAUFYMENTXJH-UHFFFAOYSA-N
MW335.70 g/mol
LogP2.44
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7834708) has the molecular formula C14H10ClN3O5 and a molecular weight of 335.70 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID7834708
Molecular FormulaC14H10ClN3O5
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccnc1Cl
InChIInChI=1S/C14H10ClN3O5/c15-13-11(2-1-7-16-13)17-12(19)8-23-14(20)9-3-5-10(6-4-9)18(21)22/h1-7H,8H2,(H,17,19)
InChIKeyVNZAUFYMENTXJH-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate (CID 7834708) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is VNZAUFYMENTXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5/c15-13-11(2-1-7-16-13)17-12(19)8-23-14(20)9-3-5-10(6-4-9)18(21)22/h1-7H,8H2,(H,17,19).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-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-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).