ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate

C12H13NO5 — CID 19974449

IUPACethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H13NO5/c1-3-18-12(14)7-5-9-4-6-10(13(15)16)11(8-9)17-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyIRDRUDJDUCJCOS-FNORWQNLSA-N
MW251.24 g/mol
LogP2.18
Rot. Bonds5

About ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate

ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate (PubChem CID 19974449) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
PubChem CID19974449
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H13NO5/c1-3-18-12(14)7-5-9-4-6-10(13(15)16)11(8-9)17-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyIRDRUDJDUCJCOS-FNORWQNLSA-N
XLogP2.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
2-methoxy-1-nitro-4-prop-1-enylbenzene
CID 175860863
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222029
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate (CID 19974449) is ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate?
The InChIKey is IRDRUDJDUCJCOS-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(14)7-5-9-4-6-10(13(15)16)11(8-9)17-2/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate?
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate has a molecular weight of 251.24 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 19974449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).