[3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate

C17H17N3O5 — CID 121225897

IUPAC[3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccc([N+](=O)[O-])c1CNC(=O)c1ccccn1
InChIInChI=1S/C17H17N3O5/c1-11(2)17(22)25-15-8-5-7-14(20(23)24)12(15)10-19-16(21)13-6-3-4-9-18-13/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyYVUATLCEMQPNOW-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.48
Rot. Bonds6

About [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate

[3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate (PubChem CID 121225897) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate
PubChem CID121225897
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccc([N+](=O)[O-])c1CNC(=O)c1ccccn1
InChIInChI=1S/C17H17N3O5/c1-11(2)17(22)25-15-8-5-7-14(20(23)24)12(15)10-19-16(21)13-6-3-4-9-18-13/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyYVUATLCEMQPNOW-UHFFFAOYSA-N
XLogP2.48
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.48
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate?
The IUPAC name of [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate (CID 121225897) is [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cccc([N+](=O)[O-])c1CNC(=O)c1ccccn1.
What is the InChIKey of [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate?
The InChIKey is YVUATLCEMQPNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(2)17(22)25-15-8-5-7-14(20(23)24)12(15)10-19-16(21)13-6-3-4-9-18-13/h3-9,11H,10H2,1-2H3,(H,19,21).
What are the key properties of [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate?
[3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate has a molecular weight of 343.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-2-[(pyridine-2-carbonylamino)methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 121225897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).