2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile

C27H17N3O3 — CID 3331542

IUPAC2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
SMILESN#CC(=Cc1c(OCc2ccccc2C#N)ccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H17N3O3/c28-16-21-7-1-2-8-22(21)18-33-27-13-12-19-6-3-4-11-25(19)26(27)15-23(17-29)20-9-5-10-24(14-20)30(31)32/h1-15H,18H2
InChIKeyVGRYJIAMNPDAMU-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.26
Rot. Bonds6

About 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile

2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile (PubChem CID 3331542) has the molecular formula C27H17N3O3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
PubChem CID3331542
Molecular FormulaC27H17N3O3
Molecular Weight431.45 g/mol
Exact Mass431.13
IUPAC Name2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
SMILESN#CC(=Cc1c(OCc2ccccc2C#N)ccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H17N3O3/c28-16-21-7-1-2-8-22(21)18-33-27-13-12-19-6-3-4-11-25(19)26(27)15-23(17-29)20-9-5-10-24(14-20)30(31)32/h1-15H,18H2
InChIKeyVGRYJIAMNPDAMU-UHFFFAOYSA-N
XLogP6.26
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.26
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'}

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Related Compounds

2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126396759
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398125

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile (CID 3331542) is 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile is N#CC(=Cc1c(OCc2ccccc2C#N)ccc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The InChIKey is VGRYJIAMNPDAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O3/c28-16-21-7-1-2-8-22(21)18-33-27-13-12-19-6-3-4-11-25(19)26(27)15-23(17-29)20-9-5-10-24(14-20)30(31)32/h1-15H,18H2.
What are the key properties of 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile?
2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile has a molecular weight of 431.45 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 3331542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).