CID 87794030

C7H5ClN4 — CID 87794030

IUPAC—
SMILES[C+]1=NN(c2ccccc2)N=N1.[Cl-]
InChIInChI=1S/C7H5N4.ClH/c1-2-4-7(5-3-1)11-9-6-8-10-11;/h1-5H;1H/q+1;/p-1
InChIKeyQIVKWDFIRROPAW-UHFFFAOYSA-M
MW180.60 g/mol
LogP-1.30
Rot. Bonds1

About CID 87794030

CID 87794030 (PubChem CID 87794030) has the molecular formula C7H5ClN4 and a molecular weight of 180.60 g/mol.

Molecular Properties

Compound NameCID 87794030
PubChem CID87794030
Molecular FormulaC7H5ClN4
Molecular Weight180.60 g/mol
Exact Mass180.02
IUPAC Name—
SMILES[C+]1=NN(c2ccccc2)N=N1.[Cl-]
InChIInChI=1S/C7H5N4.ClH/c1-2-4-7(5-3-1)11-9-6-8-10-11;/h1-5H;1H/q+1;/p-1
InChIKeyQIVKWDFIRROPAW-UHFFFAOYSA-M
XLogP-1.30
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.60
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87794030?
The IUPAC name of CID 87794030 (CID 87794030) is not available.
What is the SMILES notation for CID 87794030?
The canonical SMILES for CID 87794030 is [C+]1=NN(c2ccccc2)N=N1.[Cl-].
What is the InChIKey of CID 87794030?
The InChIKey is QIVKWDFIRROPAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N4.ClH/c1-2-4-7(5-3-1)11-9-6-8-10-11;/h1-5H;1H/q+1;/p-1.
What are the key properties of CID 87794030?
CID 87794030 has a molecular weight of 180.60 g/mol, XLogP of -1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87794030 is sourced from PubChem (CID 87794030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).