3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile

C9H10N4 — CID 169483562

IUPAC3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile
SMILESCc1c(C=CC#N)cnc(N)c1N
InChIInChI=1S/C9H10N4/c1-6-7(3-2-4-10)5-13-9(12)8(6)11/h2-3,5H,11H2,1H3,(H2,12,13)
InChIKeyIGTGUNZMMSGCIO-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.09
Rot. Bonds1

About 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile

3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile (PubChem CID 169483562) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile
PubChem CID169483562
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile
SMILESCc1c(C=CC#N)cnc(N)c1N
InChIInChI=1S/C9H10N4/c1-6-7(3-2-4-10)5-13-9(12)8(6)11/h2-3,5H,11H2,1H3,(H2,12,13)
InChIKeyIGTGUNZMMSGCIO-UHFFFAOYSA-N
XLogP1.09
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile (CID 169483562) is 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile is Cc1c(C=CC#N)cnc(N)c1N.
What is the InChIKey of 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile?
The InChIKey is IGTGUNZMMSGCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-6-7(3-2-4-10)5-13-9(12)8(6)11/h2-3,5H,11H2,1H3,(H2,12,13).
What are the key properties of 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile?
3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile has a molecular weight of 174.21 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 169483562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).