3-isocyano-1H-indol-6-amine

C9H7N3 — CID 167419875

IUPAC3-isocyano-1H-indol-6-amine
SMILES[C-]#[N+]c1c[nH]c2cc(N)ccc12
InChIInChI=1S/C9H7N3/c1-11-9-5-12-8-4-6(10)2-3-7(8)9/h2-5,12H,10H2
InChIKeyZDVYOSWGEADQHI-UHFFFAOYSA-N
MW157.18 g/mol
LogP2.30
Rot. Bonds

About 3-isocyano-1H-indol-6-amine

3-isocyano-1H-indol-6-amine (PubChem CID 167419875) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 3-isocyano-1H-indol-6-amine.

Molecular Properties

Compound Name3-isocyano-1H-indol-6-amine
PubChem CID167419875
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name3-isocyano-1H-indol-6-amine
SMILES[C-]#[N+]c1c[nH]c2cc(N)ccc12
InChIInChI=1S/C9H7N3/c1-11-9-5-12-8-4-6(10)2-3-7(8)9/h2-5,12H,10H2
InChIKeyZDVYOSWGEADQHI-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1H-indol-6-amine?
The IUPAC name of 3-isocyano-1H-indol-6-amine (CID 167419875) is 3-isocyano-1H-indol-6-amine.
What is the SMILES notation for 3-isocyano-1H-indol-6-amine?
The canonical SMILES for 3-isocyano-1H-indol-6-amine is [C-]#[N+]c1c[nH]c2cc(N)ccc12.
What is the InChIKey of 3-isocyano-1H-indol-6-amine?
The InChIKey is ZDVYOSWGEADQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-11-9-5-12-8-4-6(10)2-3-7(8)9/h2-5,12H,10H2.
What are the key properties of 3-isocyano-1H-indol-6-amine?
3-isocyano-1H-indol-6-amine has a molecular weight of 157.18 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1H-indol-6-amine is sourced from PubChem (CID 167419875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).