4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile

C19H11N3O3 — CID 2962774

IUPAC4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
SMILESC#CCOc1ccc([N+](=O)[O-])cc1C=C(C#N)c1ccc(C#N)cc1
InChIInChI=1S/C19H11N3O3/c1-2-9-25-19-8-7-18(22(23)24)11-16(19)10-17(13-21)15-5-3-14(12-20)4-6-15/h1,3-8,10-11H,9H2
InChIKeyHIEMBSINFATNIN-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.54
Rot. Bonds5

About 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile

4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile (PubChem CID 2962774) has the molecular formula C19H11N3O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
PubChem CID2962774
Molecular FormulaC19H11N3O3
Molecular Weight329.32 g/mol
Exact Mass329.08
IUPAC Name4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
SMILESC#CCOc1ccc([N+](=O)[O-])cc1C=C(C#N)c1ccc(C#N)cc1
InChIInChI=1S/C19H11N3O3/c1-2-9-25-19-8-7-18(22(23)24)11-16(19)10-17(13-21)15-5-3-14(12-20)4-6-15/h1,3-8,10-11H,9H2
InChIKeyHIEMBSINFATNIN-UHFFFAOYSA-N
XLogP3.54
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217757
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217758
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201224
4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
CID 1303558
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 126374469
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile (CID 2962774) is 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile is C#CCOc1ccc([N+](=O)[O-])cc1C=C(C#N)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The InChIKey is HIEMBSINFATNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O3/c1-2-9-25-19-8-7-18(22(23)24)11-16(19)10-17(13-21)15-5-3-14(12-20)4-6-15/h1,3-8,10-11H,9H2.
What are the key properties of 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile has a molecular weight of 329.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 2962774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).