(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile

C17H13N5O2 — CID 10358568

IUPAC(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1cc2nnn(/C(C#N)=C/c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C17H13N5O2/c1-11-6-16-17(7-12(11)2)21(20-19-16)15(10-18)9-13-4-3-5-14(8-13)22(23)24/h3-9H,1-2H3/b15-9+
InChIKeyPPWWYRNWNGXSGK-OQLLNIDSSA-N
MW319.32 g/mol
LogP3.48
Rot. Bonds3

About (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile

(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 10358568) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID10358568
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1cc2nnn(/C(C#N)=C/c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C17H13N5O2/c1-11-6-16-17(7-12(11)2)21(20-19-16)15(10-18)9-13-4-3-5-14(8-13)22(23)24/h3-9H,1-2H3/b15-9+
InChIKeyPPWWYRNWNGXSGK-OQLLNIDSSA-N
XLogP3.48
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.48
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-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 10358568) is (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile is Cc1cc2nnn(/C(C#N)=C/c3cccc([N+](=O)[O-])c3)c2cc1C.
What is the InChIKey of (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is PPWWYRNWNGXSGK-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-11-6-16-17(7-12(11)2)21(20-19-16)15(10-18)9-13-4-3-5-14(8-13)22(23)24/h3-9H,1-2H3/b15-9+.
What are the key properties of (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 319.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 10358568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).