(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H9N7 — CID 10059622

IUPAC(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cccnc1N/C=C(\C#N)c1nn[nH]n1
InChIInChI=1S/C10H9N7/c1-7-3-2-4-12-9(7)13-6-8(5-11)10-14-16-17-15-10/h2-4,6H,1H3,(H,12,13)(H,14,15,16,17)/b8-6+
InChIKeyUZHOOLBKDAKXPS-SOFGYWHQSA-N
MW227.23 g/mol
LogP0.88
Rot. Bonds3

About (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 10059622) has the molecular formula C10H9N7 and a molecular weight of 227.23 g/mol. Its IUPAC name is (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID10059622
Molecular FormulaC10H9N7
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cccnc1N/C=C(\C#N)c1nn[nH]n1
InChIInChI=1S/C10H9N7/c1-7-3-2-4-12-9(7)13-6-8(5-11)10-14-16-17-15-10/h2-4,6H,1H3,(H,12,13)(H,14,15,16,17)/b8-6+
InChIKeyUZHOOLBKDAKXPS-SOFGYWHQSA-N
XLogP0.88
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 10059622) is (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cccnc1N/C=C(\C#N)c1nn[nH]n1.
What is the InChIKey of (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is UZHOOLBKDAKXPS-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H9N7/c1-7-3-2-4-12-9(7)13-6-8(5-11)10-14-16-17-15-10/h2-4,6H,1H3,(H,12,13)(H,14,15,16,17)/b8-6+.
What are the key properties of (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 227.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 10059622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).