(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C18H11N3O4 — CID 6253729

IUPAC(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CCOc1ccccc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O4/c19-8-9-25-17-7-2-1-4-13(17)10-15(12-20)18(22)14-5-3-6-16(11-14)21(23)24/h1-7,10-11H,9H2/b15-10+
InChIKeyIPQSWCIIUUFBGS-XNTDXEJSSA-N
MW333.30 g/mol
LogP3.29
Rot. Bonds6

About (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 6253729) has the molecular formula C18H11N3O4 and a molecular weight of 333.30 g/mol. Its IUPAC name is (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID6253729
Molecular FormulaC18H11N3O4
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CCOc1ccccc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O4/c19-8-9-25-17-7-2-1-4-13(17)10-15(12-20)18(22)14-5-3-6-16(11-14)21(23)24/h1-7,10-11H,9H2/b15-10+
InChIKeyIPQSWCIIUUFBGS-XNTDXEJSSA-N
XLogP3.29
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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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Related Compounds

(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 1285845
(Z)-2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 26479686
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 6253729) is (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is N#CCOc1ccccc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is IPQSWCIIUUFBGS-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H11N3O4/c19-8-9-25-17-7-2-1-4-13(17)10-15(12-20)18(22)14-5-3-6-16(11-14)21(23)24/h1-7,10-11H,9H2/b15-10+.
What are the key properties of (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 333.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 6253729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).