methyl (E)-5-nitrohept-3-enoate

C8H13NO4 — CID 146163492

IUPACmethyl (E)-5-nitrohept-3-enoate
SMILESCCC(/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-3-7(9(11)12)5-4-6-8(10)13-2/h4-5,7H,3,6H2,1-2H3/b5-4+
InChIKeyASGGNTFWMQJPTH-SNAWJCMRSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds5

About methyl (E)-5-nitrohept-3-enoate

methyl (E)-5-nitrohept-3-enoate (PubChem CID 146163492) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (E)-5-nitrohept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-nitrohept-3-enoate
PubChem CID146163492
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (E)-5-nitrohept-3-enoate
SMILESCCC(/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-3-7(9(11)12)5-4-6-8(10)13-2/h4-5,7H,3,6H2,1-2H3/b5-4+
InChIKeyASGGNTFWMQJPTH-SNAWJCMRSA-N
XLogP1.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E)-5-nitrohept-3-enoate?
The IUPAC name of methyl (E)-5-nitrohept-3-enoate (CID 146163492) is methyl (E)-5-nitrohept-3-enoate.
What is the SMILES notation for methyl (E)-5-nitrohept-3-enoate?
The canonical SMILES for methyl (E)-5-nitrohept-3-enoate is CCC(/C=C/CC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-5-nitrohept-3-enoate?
The InChIKey is ASGGNTFWMQJPTH-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-7(9(11)12)5-4-6-8(10)13-2/h4-5,7H,3,6H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-5-nitrohept-3-enoate?
methyl (E)-5-nitrohept-3-enoate has a molecular weight of 187.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-nitrohept-3-enoate is sourced from PubChem (CID 146163492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).