CID 59943453

C12H14N5 — CID 59943453

IUPAC—
SMILESCN1CCN(c2ccc(N=[N])c(C#N)c2)CC1
InChIInChI=1S/C12H14N5/c1-16-4-6-17(7-5-16)11-2-3-12(15-14)10(8-11)9-13/h2-3,8H,4-7H2,1H3
InChIKeyMKALFOIHJYWUGQ-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.19
Rot. Bonds2

About CID 59943453

CID 59943453 (PubChem CID 59943453) has the molecular formula C12H14N5 and a molecular weight of 228.28 g/mol.

Molecular Properties

Compound NameCID 59943453
PubChem CID59943453
Molecular FormulaC12H14N5
Molecular Weight228.28 g/mol
Exact Mass228.12
IUPAC Name—
SMILESCN1CCN(c2ccc(N=[N])c(C#N)c2)CC1
InChIInChI=1S/C12H14N5/c1-16-4-6-17(7-5-16)11-2-3-12(15-14)10(8-11)9-13/h2-3,8H,4-7H2,1H3
InChIKeyMKALFOIHJYWUGQ-UHFFFAOYSA-N
XLogP1.19
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59943453?
The IUPAC name of CID 59943453 (CID 59943453) is not available.
What is the SMILES notation for CID 59943453?
The canonical SMILES for CID 59943453 is CN1CCN(c2ccc(N=[N])c(C#N)c2)CC1.
What is the InChIKey of CID 59943453?
The InChIKey is MKALFOIHJYWUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N5/c1-16-4-6-17(7-5-16)11-2-3-12(15-14)10(8-11)9-13/h2-3,8H,4-7H2,1H3.
What are the key properties of CID 59943453?
CID 59943453 has a molecular weight of 228.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59943453 is sourced from PubChem (CID 59943453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).