ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate

C15H20N2O4 — CID 163709533

IUPACethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate
SMILESCCC/C=C/C(C(=O)OCC)=C1/C=CC([N+](=O)[O-])=CN1C
InChIInChI=1S/C15H20N2O4/c1-4-6-7-8-13(15(18)21-5-2)14-10-9-12(17(19)20)11-16(14)3/h7-11H,4-6H2,1-3H3/b8-7+,14-13+
InChIKeyKHZBRSCXBXRGRU-SCCLZRITSA-N
MW292.34 g/mol
LogP2.78
Rot. Bonds6

About ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate

ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate (PubChem CID 163709533) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate
PubChem CID163709533
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate
SMILESCCC/C=C/C(C(=O)OCC)=C1/C=CC([N+](=O)[O-])=CN1C
InChIInChI=1S/C15H20N2O4/c1-4-6-7-8-13(15(18)21-5-2)14-10-9-12(17(19)20)11-16(14)3/h7-11H,4-6H2,1-3H3/b8-7+,14-13+
InChIKeyKHZBRSCXBXRGRU-SCCLZRITSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate?
The IUPAC name of ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate (CID 163709533) is ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate is CCC/C=C/C(C(=O)OCC)=C1/C=CC([N+](=O)[O-])=CN1C.
What is the InChIKey of ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate?
The InChIKey is KHZBRSCXBXRGRU-SCCLZRITSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-6-7-8-13(15(18)21-5-2)14-10-9-12(17(19)20)11-16(14)3/h7-11H,4-6H2,1-3H3/b8-7+,14-13+.
What are the key properties of ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate?
ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate has a molecular weight of 292.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate is sourced from PubChem (CID 163709533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).