6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride

C4H8ClN5 — CID 176537002

IUPAC6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride
SMILESCl.[H]/N=C1\NN=CC(C)=NN1
InChIInChI=1S/C4H7N5.ClH/c1-3-2-6-8-4(5)9-7-3;/h2H,1H3,(H3,5,8,9);1H
InChIKeyCVGDJVJXKAMFNM-UHFFFAOYSA-N
MW161.60 g/mol
LogP-0.10
Rot. Bonds

About 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride

6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride (PubChem CID 176537002) has the molecular formula C4H8ClN5 and a molecular weight of 161.60 g/mol. Its IUPAC name is 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride.

Molecular Properties

Compound Name6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride
PubChem CID176537002
Molecular FormulaC4H8ClN5
Molecular Weight161.60 g/mol
Exact Mass161.05
IUPAC Name6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride
SMILESCl.[H]/N=C1\NN=CC(C)=NN1
InChIInChI=1S/C4H7N5.ClH/c1-3-2-6-8-4(5)9-7-3;/h2H,1H3,(H3,5,8,9);1H
InChIKeyCVGDJVJXKAMFNM-UHFFFAOYSA-N
XLogP-0.10
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.60
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride?
The IUPAC name of 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride (CID 176537002) is 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride.
What is the SMILES notation for 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride?
The canonical SMILES for 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride is Cl.[H]/N=C1\NN=CC(C)=NN1.
What is the InChIKey of 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride?
The InChIKey is CVGDJVJXKAMFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5.ClH/c1-3-2-6-8-4(5)9-7-3;/h2H,1H3,(H3,5,8,9);1H.
What are the key properties of 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride?
6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride has a molecular weight of 161.60 g/mol, XLogP of -0.10, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4-dihydro-1,2,4,5-tetrazepin-3-imine;hydrochloride is sourced from PubChem (CID 176537002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).