butyl 4-nitrobut-2-enoate

C8H13NO4 — CID 141261129

IUPACbutyl 4-nitrobut-2-enoate
SMILESCCCCOC(=O)C=CC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-2-3-7-13-8(10)5-4-6-9(11)12/h4-5H,2-3,6-7H2,1H3
InChIKeyMRJXTBAZAOQUJA-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds6

About butyl 4-nitrobut-2-enoate

butyl 4-nitrobut-2-enoate (PubChem CID 141261129) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is butyl 4-nitrobut-2-enoate.

Molecular Properties

Compound Namebutyl 4-nitrobut-2-enoate
PubChem CID141261129
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namebutyl 4-nitrobut-2-enoate
SMILESCCCCOC(=O)C=CC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-2-3-7-13-8(10)5-4-6-9(11)12/h4-5H,2-3,6-7H2,1H3
InChIKeyMRJXTBAZAOQUJA-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': '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 butyl 4-nitrobut-2-enoate?
The IUPAC name of butyl 4-nitrobut-2-enoate (CID 141261129) is butyl 4-nitrobut-2-enoate.
What is the SMILES notation for butyl 4-nitrobut-2-enoate?
The canonical SMILES for butyl 4-nitrobut-2-enoate is CCCCOC(=O)C=CC[N+](=O)[O-].
What is the InChIKey of butyl 4-nitrobut-2-enoate?
The InChIKey is MRJXTBAZAOQUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-3-7-13-8(10)5-4-6-9(11)12/h4-5H,2-3,6-7H2,1H3.
What are the key properties of butyl 4-nitrobut-2-enoate?
butyl 4-nitrobut-2-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 butyl 4-nitrobut-2-enoate is sourced from PubChem (CID 141261129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).