(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile

C19H12N2O2Se — CID 167465098

IUPAC(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
SMILESC=CC1=C/C(=C(/C#N)c2ccc([N+](=O)[O-])cc2)c2ccccc2[Se]1
InChIInChI=1S/C19H12N2O2Se/c1-2-15-11-17(16-5-3-4-6-19(16)24-15)18(12-20)13-7-9-14(10-8-13)21(22)23/h2-11H,1H2/b18-17+
InChIKeyHKVIJNOJZCUZHJ-ISLYRVAYSA-N
MW379.28 g/mol
LogP3.44
Rot. Bonds3

About (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile

(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile (PubChem CID 167465098) has the molecular formula C19H12N2O2Se and a molecular weight of 379.28 g/mol. Its IUPAC name is (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
PubChem CID167465098
Molecular FormulaC19H12N2O2Se
Molecular Weight379.28 g/mol
Exact Mass380.01
IUPAC Name(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
SMILESC=CC1=C/C(=C(/C#N)c2ccc([N+](=O)[O-])cc2)c2ccccc2[Se]1
InChIInChI=1S/C19H12N2O2Se/c1-2-15-11-17(16-5-3-4-6-19(16)24-15)18(12-20)13-7-9-14(10-8-13)21(22)23/h2-11H,1H2/b18-17+
InChIKeyHKVIJNOJZCUZHJ-ISLYRVAYSA-N
XLogP3.44
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

(2Z)-2-(2-ethenylchromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 167465137
(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane
CID 167465069
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
CID 11087201
(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695689
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile (CID 167465098) is (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile is C=CC1=C/C(=C(/C#N)c2ccc([N+](=O)[O-])cc2)c2ccccc2[Se]1.
What is the InChIKey of (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile?
The InChIKey is HKVIJNOJZCUZHJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H12N2O2Se/c1-2-15-11-17(16-5-3-4-6-19(16)24-15)18(12-20)13-7-9-14(10-8-13)21(22)23/h2-11H,1H2/b18-17+.
What are the key properties of (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile?
(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile has a molecular weight of 379.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 167465098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).