2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile

C17H14N2O3 — CID 7631814

IUPAC2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
SMILESC=CCc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N
InChIInChI=1S/C17H14N2O3/c1-2-5-13-10-16(19(20)21)8-9-17(13)22-12-15-7-4-3-6-14(15)11-18/h2-4,6-10H,1,5,12H2
InChIKeyVMOXPWMQOVVMPV-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.77
Rot. Bonds6

About 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile

2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile (PubChem CID 7631814) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
PubChem CID7631814
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
SMILESC=CCc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N
InChIInChI=1S/C17H14N2O3/c1-2-5-13-10-16(19(20)21)8-9-17(13)22-12-15-7-4-3-6-14(15)11-18/h2-4,6-10H,1,5,12H2
InChIKeyVMOXPWMQOVVMPV-UHFFFAOYSA-N
XLogP3.77
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 3331542
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
CID 882546
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile
CID 1494564
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile (CID 7631814) is 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile is C=CCc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile?
The InChIKey is VMOXPWMQOVVMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-5-13-10-16(19(20)21)8-9-17(13)22-12-15-7-4-3-6-14(15)11-18/h2-4,6-10H,1,5,12H2.
What are the key properties of 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile?
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 7631814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).