ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate

C14H14N2O5 — CID 140636434

IUPACethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(OC)ccc1[N+](=O)[O-])CC#N
InChIInChI=1S/C14H14N2O5/c1-3-21-14(17)10(6-7-15)8-11-9-12(20-2)4-5-13(11)16(18)19/h4-5,8-9H,3,6H2,1-2H3/b10-8+
InChIKeyVALOYKDNNOLFLZ-CSKARUKUSA-N
MW290.28 g/mol
LogP2.46
Rot. Bonds6

About ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate

ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate (PubChem CID 140636434) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
PubChem CID140636434
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Nameethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(OC)ccc1[N+](=O)[O-])CC#N
InChIInChI=1S/C14H14N2O5/c1-3-21-14(17)10(6-7-15)8-11-9-12(20-2)4-5-13(11)16(18)19/h4-5,8-9H,3,6H2,1-2H3/b10-8+
InChIKeyVALOYKDNNOLFLZ-CSKARUKUSA-N
XLogP2.46
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate
CID 77412711
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
CID 170800807
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate (CID 140636434) is ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1cc(OC)ccc1[N+](=O)[O-])CC#N.
What is the InChIKey of ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
The InChIKey is VALOYKDNNOLFLZ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-3-21-14(17)10(6-7-15)8-11-9-12(20-2)4-5-13(11)16(18)19/h4-5,8-9H,3,6H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate has a molecular weight of 290.28 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 140636434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).