methyl 7-nitrohept-5-enoate

C8H13NO4 — CID 135017135

IUPACmethyl 7-nitrohept-5-enoate
SMILESCOC(=O)CCCC=CC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h3,5H,2,4,6-7H2,1H3
InChIKeyVTVYQKNORZCDNM-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds6

About methyl 7-nitrohept-5-enoate

methyl 7-nitrohept-5-enoate (PubChem CID 135017135) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 7-nitrohept-5-enoate.

Molecular Properties

Compound Namemethyl 7-nitrohept-5-enoate
PubChem CID135017135
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 7-nitrohept-5-enoate
SMILESCOC(=O)CCCC=CC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h3,5H,2,4,6-7H2,1H3
InChIKeyVTVYQKNORZCDNM-UHFFFAOYSA-N
XLogP1.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': '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 methyl 7-nitrohept-5-enoate?
The IUPAC name of methyl 7-nitrohept-5-enoate (CID 135017135) is methyl 7-nitrohept-5-enoate.
What is the SMILES notation for methyl 7-nitrohept-5-enoate?
The canonical SMILES for methyl 7-nitrohept-5-enoate is COC(=O)CCCC=CC[N+](=O)[O-].
What is the InChIKey of methyl 7-nitrohept-5-enoate?
The InChIKey is VTVYQKNORZCDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h3,5H,2,4,6-7H2,1H3.
What are the key properties of methyl 7-nitrohept-5-enoate?
methyl 7-nitrohept-5-enoate has a molecular weight of 187.19 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitrohept-5-enoate is sourced from PubChem (CID 135017135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).