(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile

C15H9N5O2 — CID 6474822

IUPAC(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
InChIInChI=1S/C15H9N5O2/c16-10-13(9-11-4-3-5-12(8-11)20(21)22)19-15-7-2-1-6-14(15)17-18-19/h1-9H/b13-9+
InChIKeyHIUCOUJVWFCNHW-UKTHLTGXSA-N
MW291.27 g/mol
LogP2.86
Rot. Bonds3

About (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 6474822) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID6474822
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
InChIInChI=1S/C15H9N5O2/c16-10-13(9-11-4-3-5-12(8-11)20(21)22)19-15-7-2-1-6-14(15)17-18-19/h1-9H/b13-9+
InChIKeyHIUCOUJVWFCNHW-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 6474822) is (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is HIUCOUJVWFCNHW-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H9N5O2/c16-10-13(9-11-4-3-5-12(8-11)20(21)22)19-15-7-2-1-6-14(15)17-18-19/h1-9H/b13-9+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(3-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-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 6474822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).