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

C13H15NO4 — CID 53427420

IUPACbutyl 3-(4-nitrophenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc([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
InChIKeyDBBAKOSVOAEWCF-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds6

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

butyl 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 53427420) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is butyl 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(4-nitrophenyl)prop-2-enoate
PubChem CID53427420
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebutyl 3-(4-nitrophenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc([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
InChIKeyDBBAKOSVOAEWCF-UHFFFAOYSA-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'}

Analyze butyl 3-(4-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
dibutyl 2-(4-nitrophenoxy)but-2-enedioate
CID 68975564

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of butyl 3-(4-nitrophenyl)prop-2-enoate (CID 53427420) is butyl 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for butyl 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for butyl 3-(4-nitrophenyl)prop-2-enoate is CCCCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is DBBAKOSVOAEWCF-UHFFFAOYSA-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.
What are the key properties of butyl 3-(4-nitrophenyl)prop-2-enoate?
butyl 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 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 53427420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).