CID 21144076

C12H12N3 — CID 21144076

IUPAC—
SMILESNc1ccccc1[N]c1ccccc1N
InChIInChI=1S/C12H12N3/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13-14H2
InChIKeyJPRUKNZZGBEBBE-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.42
Rot. Bonds2

About CID 21144076

CID 21144076 (PubChem CID 21144076) has the molecular formula C12H12N3 and a molecular weight of 198.25 g/mol.

Molecular Properties

Compound NameCID 21144076
PubChem CID21144076
Molecular FormulaC12H12N3
Molecular Weight198.25 g/mol
Exact Mass198.10
IUPAC Name—
SMILESNc1ccccc1[N]c1ccccc1N
InChIInChI=1S/C12H12N3/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13-14H2
InChIKeyJPRUKNZZGBEBBE-UHFFFAOYSA-N
XLogP2.42
TPSA66.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21144076?
The IUPAC name of CID 21144076 (CID 21144076) is not available.
What is the SMILES notation for CID 21144076?
The canonical SMILES for CID 21144076 is Nc1ccccc1[N]c1ccccc1N.
What is the InChIKey of CID 21144076?
The InChIKey is JPRUKNZZGBEBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N3/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13-14H2.
What are the key properties of CID 21144076?
CID 21144076 has a molecular weight of 198.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21144076 is sourced from PubChem (CID 21144076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).