butyl (E)-3-(4-nitrophenyl)prop-2-enoate

C13H15NO4 — CID 10171461

IUPACbutyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c1-2-3-10-18-13(15)9-6-11-4-7-12(8-5-11)14(16)17/h4-9H,2-3,10H2,1H3/b9-6+
InChIKeyDBBAKOSVOAEWCF-RMKNXTFCSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds6

About butyl (E)-3-(4-nitrophenyl)prop-2-enoate

butyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 10171461) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is butyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID10171461
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebutyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c1-2-3-10-18-13(15)9-6-11-4-7-12(8-5-11)14(16)17/h4-9H,2-3,10H2,1H3/b9-6+
InChIKeyDBBAKOSVOAEWCF-RMKNXTFCSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.95
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 (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 10171461) is butyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(4-nitrophenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is DBBAKOSVOAEWCF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-3-10-18-13(15)9-6-11-4-7-12(8-5-11)14(16)17/h4-9H,2-3,10H2,1H3/b9-6+.
What are the key properties of butyl (E)-3-(4-nitrophenyl)prop-2-enoate?
butyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 10171461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).