ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate

C14H13N3O4 — CID 3097921

IUPACethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-2-21-14(18)10-5-7-11(8-6-10)16-13-12(17(19)20)4-3-9-15-13/h3-9H,2H2,1H3,(H,15,16)
InChIKeyYPZLEAQNAQRZCR-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.91
Rot. Bonds5

About ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate

ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate (PubChem CID 3097921) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate
PubChem CID3097921
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Nameethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-2-21-14(18)10-5-7-11(8-6-10)16-13-12(17(19)20)4-3-9-15-13/h3-9H,2H2,1H3,(H,15,16)
InChIKeyYPZLEAQNAQRZCR-UHFFFAOYSA-N
XLogP2.91
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate (CID 3097921) is ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate is CCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate?
The InChIKey is YPZLEAQNAQRZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-2-21-14(18)10-5-7-11(8-6-10)16-13-12(17(19)20)4-3-9-15-13/h3-9H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate?
ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate has a molecular weight of 287.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 3097921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).