ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate

C13H15NO4 — CID 134310694

IUPACethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc([N+](=O)[O-])c(CC)c1
InChIInChI=1S/C13H15NO4/c1-3-11-9-10(5-7-12(11)14(16)17)6-8-13(15)18-4-2/h5-9H,3-4H2,1-2H3/b8-6-
InChIKeyMNSAYVXHIXIGSZ-VURMDHGXSA-N
MW249.27 g/mol
LogP2.73
Rot. Bonds5

About ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate

ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate (PubChem CID 134310694) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
PubChem CID134310694
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc([N+](=O)[O-])c(CC)c1
InChIInChI=1S/C13H15NO4/c1-3-11-9-10(5-7-12(11)14(16)17)6-8-13(15)18-4-2/h5-9H,3-4H2,1-2H3/b8-6-
InChIKeyMNSAYVXHIXIGSZ-VURMDHGXSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882458
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate (CID 134310694) is ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C\c1ccc([N+](=O)[O-])c(CC)c1.
What is the InChIKey of ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate?
The InChIKey is MNSAYVXHIXIGSZ-VURMDHGXSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-11-9-10(5-7-12(11)14(16)17)6-8-13(15)18-4-2/h5-9H,3-4H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate?
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 134310694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).