methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate

C10H13N3O4 — CID 3537782

IUPACmethyl 4-[(3-nitro-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-17-9(14)5-3-7-12-10-8(13(15)16)4-2-6-11-10/h2,4,6H,3,5,7H2,1H3,(H,11,12)
InChIKeyPVJANZWQINAFQX-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate

methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate (PubChem CID 3537782) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-nitro-2-pyridinyl)amino]butanoate
PubChem CID3537782
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namemethyl 4-[(3-nitro-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-17-9(14)5-3-7-12-10-8(13(15)16)4-2-6-11-10/h2,4,6H,3,5,7H2,1H3,(H,11,12)
InChIKeyPVJANZWQINAFQX-UHFFFAOYSA-N
XLogP1.35
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.35
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 methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate?
The IUPAC name of methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate (CID 3537782) is methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate is COC(=O)CCCNc1ncccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate?
The InChIKey is PVJANZWQINAFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-17-9(14)5-3-7-12-10-8(13(15)16)4-2-6-11-10/h2,4,6H,3,5,7H2,1H3,(H,11,12).
What are the key properties of methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate?
methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate has a molecular weight of 239.23 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-nitro-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 3537782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).