methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate

C14H13N3O4 — CID 62110972

IUPACmethyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13N3O4/c1-21-14(18)12(10-6-3-2-4-7-10)16-13-11(17(19)20)8-5-9-15-13/h2-9,12H,1H3,(H,15,16)
InChIKeyQFVYVYQVRSQUQP-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.32
Rot. Bonds5

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

methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate (PubChem CID 62110972) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate
PubChem CID62110972
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13N3O4/c1-21-14(18)12(10-6-3-2-4-7-10)16-13-11(17(19)20)8-5-9-15-13/h2-9,12H,1H3,(H,15,16)
InChIKeyQFVYVYQVRSQUQP-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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 methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate (CID 62110972) is methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate is COC(=O)C(Nc1ncccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate?
The InChIKey is QFVYVYQVRSQUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-14(18)12(10-6-3-2-4-7-10)16-13-11(17(19)20)8-5-9-15-13/h2-9,12H,1H3,(H,15,16).
What are the key properties of methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate?
methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate has a molecular weight of 287.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate is sourced from PubChem (CID 62110972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).