4,8-diamino-s-indacene-2-carbonitrile

C13H9N3 — CID 172543879

IUPAC4,8-diamino-s-indacene-2-carbonitrile
SMILESN#CC1=Cc2c(N)c3c(c(N)c2=C1)C=CC=3
InChIInChI=1S/C13H9N3/c14-6-7-4-10-11(5-7)13(16)9-3-1-2-8(9)12(10)15/h1-5H,15-16H2
InChIKeyTVJCIJNORXZXRZ-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.36
Rot. Bonds

About 4,8-diamino-s-indacene-2-carbonitrile

4,8-diamino-s-indacene-2-carbonitrile (PubChem CID 172543879) has the molecular formula C13H9N3 and a molecular weight of 207.24 g/mol. Its IUPAC name is 4,8-diamino-s-indacene-2-carbonitrile.

Molecular Properties

Compound Name4,8-diamino-s-indacene-2-carbonitrile
PubChem CID172543879
Molecular FormulaC13H9N3
Molecular Weight207.24 g/mol
Exact Mass207.08
IUPAC Name4,8-diamino-s-indacene-2-carbonitrile
SMILESN#CC1=Cc2c(N)c3c(c(N)c2=C1)C=CC=3
InChIInChI=1S/C13H9N3/c14-6-7-4-10-11(5-7)13(16)9-3-1-2-8(9)12(10)15/h1-5H,15-16H2
InChIKeyTVJCIJNORXZXRZ-UHFFFAOYSA-N
XLogP0.36
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-s-indacene-2-carbonitrile?
The IUPAC name of 4,8-diamino-s-indacene-2-carbonitrile (CID 172543879) is 4,8-diamino-s-indacene-2-carbonitrile.
What is the SMILES notation for 4,8-diamino-s-indacene-2-carbonitrile?
The canonical SMILES for 4,8-diamino-s-indacene-2-carbonitrile is N#CC1=Cc2c(N)c3c(c(N)c2=C1)C=CC=3.
What is the InChIKey of 4,8-diamino-s-indacene-2-carbonitrile?
The InChIKey is TVJCIJNORXZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3/c14-6-7-4-10-11(5-7)13(16)9-3-1-2-8(9)12(10)15/h1-5H,15-16H2.
What are the key properties of 4,8-diamino-s-indacene-2-carbonitrile?
4,8-diamino-s-indacene-2-carbonitrile has a molecular weight of 207.24 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-s-indacene-2-carbonitrile is sourced from PubChem (CID 172543879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).