methyl 5-nitrohex-3-ynoate

C7H9NO4 — CID 121272473

IUPACmethyl 5-nitrohex-3-ynoate
SMILESCOC(=O)CC#CC(C)[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-6(8(10)11)4-3-5-7(9)12-2/h6H,5H2,1-2H3
InChIKeyANAHKHQLBZDIOB-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.22
Rot. Bonds2

About methyl 5-nitrohex-3-ynoate

methyl 5-nitrohex-3-ynoate (PubChem CID 121272473) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl 5-nitrohex-3-ynoate.

Molecular Properties

Compound Namemethyl 5-nitrohex-3-ynoate
PubChem CID121272473
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl 5-nitrohex-3-ynoate
SMILESCOC(=O)CC#CC(C)[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-6(8(10)11)4-3-5-7(9)12-2/h6H,5H2,1-2H3
InChIKeyANAHKHQLBZDIOB-UHFFFAOYSA-N
XLogP0.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-nitrohex-3-ynoate?
The IUPAC name of methyl 5-nitrohex-3-ynoate (CID 121272473) is methyl 5-nitrohex-3-ynoate.
What is the SMILES notation for methyl 5-nitrohex-3-ynoate?
The canonical SMILES for methyl 5-nitrohex-3-ynoate is COC(=O)CC#CC(C)[N+](=O)[O-].
What is the InChIKey of methyl 5-nitrohex-3-ynoate?
The InChIKey is ANAHKHQLBZDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-6(8(10)11)4-3-5-7(9)12-2/h6H,5H2,1-2H3.
What are the key properties of methyl 5-nitrohex-3-ynoate?
methyl 5-nitrohex-3-ynoate has a molecular weight of 171.15 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitrohex-3-ynoate is sourced from PubChem (CID 121272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).