5-isocyano-1-prop-2-enylbenzotriazole

C10H8N4 — CID 140845942

IUPAC5-isocyano-1-prop-2-enylbenzotriazole
SMILES[C-]#[N+]c1ccc2c(c1)nnn2CC=C
InChIInChI=1S/C10H8N4/c1-3-6-14-10-5-4-8(11-2)7-9(10)12-13-14/h3-5,7H,1,6H2
InChIKeyHHTNENJUNXTWRE-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.17
Rot. Bonds2

About 5-isocyano-1-prop-2-enylbenzotriazole

5-isocyano-1-prop-2-enylbenzotriazole (PubChem CID 140845942) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 5-isocyano-1-prop-2-enylbenzotriazole.

Molecular Properties

Compound Name5-isocyano-1-prop-2-enylbenzotriazole
PubChem CID140845942
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name5-isocyano-1-prop-2-enylbenzotriazole
SMILES[C-]#[N+]c1ccc2c(c1)nnn2CC=C
InChIInChI=1S/C10H8N4/c1-3-6-14-10-5-4-8(11-2)7-9(10)12-13-14/h3-5,7H,1,6H2
InChIKeyHHTNENJUNXTWRE-UHFFFAOYSA-N
XLogP2.17
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-isocyanobenzotriazole
CID 140845977
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
5-isocyanobenzotriazole-1-carbonitrile
CID 140846048
1-tert-butyl-5-isocyanobenzotriazole
CID 140846004
3-prop-2-enylbenzotriazole-5-carbonitrile
CID 134298460
5-fluoro-1-(isocyanomethyl)benzotriazole
CID 140845936
2-(5-chlorobenzotriazol-1-yl)acetaldehyde
CID 83831093
(6-isocyanobenzotriazol-1-yl)-trimethylsilane
CID 140846041
2-(5-methoxybenzotriazol-1-yl)acetaldehyde
CID 83829654
6-isocyano-1-propan-2-ylbenzotriazole
CID 140846011
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
1-ethyl-5-isocyanobenzimidazole
CID 140845990

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-prop-2-enylbenzotriazole?
The IUPAC name of 5-isocyano-1-prop-2-enylbenzotriazole (CID 140845942) is 5-isocyano-1-prop-2-enylbenzotriazole.
What is the SMILES notation for 5-isocyano-1-prop-2-enylbenzotriazole?
The canonical SMILES for 5-isocyano-1-prop-2-enylbenzotriazole is [C-]#[N+]c1ccc2c(c1)nnn2CC=C.
What is the InChIKey of 5-isocyano-1-prop-2-enylbenzotriazole?
The InChIKey is HHTNENJUNXTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c1-3-6-14-10-5-4-8(11-2)7-9(10)12-13-14/h3-5,7H,1,6H2.
What are the key properties of 5-isocyano-1-prop-2-enylbenzotriazole?
5-isocyano-1-prop-2-enylbenzotriazole has a molecular weight of 184.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-prop-2-enylbenzotriazole is sourced from PubChem (CID 140845942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).