CID 174978935

CH6BClN3O — CID 174978935

IUPAC—
SMILESCl.[B]=O.[H]N=C(N)N
InChIInChI=1S/CH5N3.BO.ClH/c2-1(3)4;1-2;/h(H5,2,3,4);;1H
InChIKeyQOIQYXSBPJOXCF-UHFFFAOYSA-N
MW122.34 g/mol
LogP-1.24
Rot. Bonds

About CID 174978935

CID 174978935 (PubChem CID 174978935) has the molecular formula CH6BClN3O and a molecular weight of 122.34 g/mol.

Molecular Properties

Compound NameCID 174978935
PubChem CID174978935
Molecular FormulaCH6BClN3O
Molecular Weight122.34 g/mol
Exact Mass122.03
IUPAC Name—
SMILESCl.[B]=O.[H]N=C(N)N
InChIInChI=1S/CH5N3.BO.ClH/c2-1(3)4;1-2;/h(H5,2,3,4);;1H
InChIKeyQOIQYXSBPJOXCF-UHFFFAOYSA-N
XLogP-1.24
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.34
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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guanidine;hydroxy(oxo)phosphanium
CID 158333694
guanidine;sulfuric acid
CID 159331300
guanidine;methylsulfinylmethane
CID 155669575
acetic acid;octadecakis(guanidine)
CID 175088654
acetic acid;pentakis(guanidine)
CID 174792068
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
boric acid;guanidine
CID 161488602

Frequently Asked Questions

What is the IUPAC name of CID 174978935?
The IUPAC name of CID 174978935 (CID 174978935) is not available.
What is the SMILES notation for CID 174978935?
The canonical SMILES for CID 174978935 is Cl.[B]=O.[H]N=C(N)N.
What is the InChIKey of CID 174978935?
The InChIKey is QOIQYXSBPJOXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5N3.BO.ClH/c2-1(3)4;1-2;/h(H5,2,3,4);;1H.
What are the key properties of CID 174978935?
CID 174978935 has a molecular weight of 122.34 g/mol, XLogP of -1.24, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174978935 is sourced from PubChem (CID 174978935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).