(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

C15H9N5O2 — CID 6474528

IUPAC(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)n1nc2ccccc2n1
InChIInChI=1S/C15H9N5O2/c16-10-13(9-11-5-7-12(8-6-11)20(21)22)19-17-14-3-1-2-4-15(14)18-19/h1-9H/b13-9+
InChIKeyMIENWMXSZQDKDM-UKTHLTGXSA-N
MW291.27 g/mol
LogP2.86
Rot. Bonds3

About (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 6474528) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID6474528
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)n1nc2ccccc2n1
InChIInChI=1S/C15H9N5O2/c16-10-13(9-11-5-7-12(8-6-11)20(21)22)19-17-14-3-1-2-4-15(14)18-19/h1-9H/b13-9+
InChIKeyMIENWMXSZQDKDM-UKTHLTGXSA-N
XLogP2.86
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

7-(4-Methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
CID 650038
7-(4-Methylphenyl)-5,7-dihydro-4H-[1,2,3]triazolo[4,5-E][2,1,3]benzoxadiazol-6-ium-6-olate
CID 748549
2-[1-(Nitromethyl)cyclohexyl]benzotriazole
CID 3807810
(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6474822
(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 10358568
(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
CID 56678532
1-[(4-Nitrophenyl)methoxy]benzotriazole
CID 3890211
3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
CID 25154872
5-[(E)-2-(3-fluorophenyl)ethenyl]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 44423922
1-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44423935
1-oxido-5-[(Z)-2-phenylethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44424829
1-oxido-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44424831

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 6474528) is (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)n1nc2ccccc2n1.
What is the InChIKey of (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is MIENWMXSZQDKDM-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H9N5O2/c16-10-13(9-11-5-7-12(8-6-11)20(21)22)19-17-14-3-1-2-4-15(14)18-19/h1-9H/b13-9+.
What are the key properties of (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 291.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 6474528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).