ethyl 2-nitrohept-6-enoate

C9H15NO4 — CID 134994738

IUPACethyl 2-nitrohept-6-enoate
SMILESC=CCCCC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-5-6-7-8(10(12)13)9(11)14-4-2/h3,8H,1,4-7H2,2H3
InChIKeyDEKCHABARAKZHT-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds7

About ethyl 2-nitrohept-6-enoate

ethyl 2-nitrohept-6-enoate (PubChem CID 134994738) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-nitrohept-6-enoate.

Molecular Properties

Compound Nameethyl 2-nitrohept-6-enoate
PubChem CID134994738
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 2-nitrohept-6-enoate
SMILESC=CCCCC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-5-6-7-8(10(12)13)9(11)14-4-2/h3,8H,1,4-7H2,2H3
InChIKeyDEKCHABARAKZHT-UHFFFAOYSA-N
XLogP1.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-nitrohept-6-enoate?
The IUPAC name of ethyl 2-nitrohept-6-enoate (CID 134994738) is ethyl 2-nitrohept-6-enoate.
What is the SMILES notation for ethyl 2-nitrohept-6-enoate?
The canonical SMILES for ethyl 2-nitrohept-6-enoate is C=CCCCC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitrohept-6-enoate?
The InChIKey is DEKCHABARAKZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-5-6-7-8(10(12)13)9(11)14-4-2/h3,8H,1,4-7H2,2H3.
What are the key properties of ethyl 2-nitrohept-6-enoate?
ethyl 2-nitrohept-6-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitrohept-6-enoate is sourced from PubChem (CID 134994738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).