butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate

C16H17N3O4 — CID 2842440

IUPACbutyl 4-[(5-nitro-2-pyridinyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H17N3O4/c1-2-3-10-23-16(20)12-4-6-13(7-5-12)18-15-9-8-14(11-17-15)19(21)22/h4-9,11H,2-3,10H2,1H3,(H,17,18)
InChIKeyHJFXLLDTHKAWLC-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.69
Rot. Bonds7

About butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate

butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate (PubChem CID 2842440) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(5-nitro-2-pyridinyl)amino]benzoate
PubChem CID2842440
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namebutyl 4-[(5-nitro-2-pyridinyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H17N3O4/c1-2-3-10-23-16(20)12-4-6-13(7-5-12)18-15-9-8-14(11-17-15)19(21)22/h4-9,11H,2-3,10H2,1H3,(H,17,18)
InChIKeyHJFXLLDTHKAWLC-UHFFFAOYSA-N
XLogP3.69
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate?
The IUPAC name of butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate (CID 2842440) is butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate?
The canonical SMILES for butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate is CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate?
The InChIKey is HJFXLLDTHKAWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-3-10-23-16(20)12-4-6-13(7-5-12)18-15-9-8-14(11-17-15)19(21)22/h4-9,11H,2-3,10H2,1H3,(H,17,18).
What are the key properties of butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate?
butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate has a molecular weight of 315.33 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5-nitro-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 2842440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).