[(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium

C5H7Cl2N2+ — CID 170702472

IUPAC[(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium
SMILES[H]/N=C(Cl)/C(C)=C\C(=[NH2+])Cl
InChIInChI=1S/C5H6Cl2N2/c1-3(5(7)9)2-4(6)8/h2,8-9H,1H3/p+1/b3-2-,8-4?,9-5-
InChIKeyXXNRKHWMAJPLAI-JPNAPHMQSA-O
MW166.03 g/mol
LogP0.55
Rot. Bonds2

About [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium

[(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium (PubChem CID 170702472) has the molecular formula C5H7Cl2N2+ and a molecular weight of 166.03 g/mol. Its IUPAC name is [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium
PubChem CID170702472
Molecular FormulaC5H7Cl2N2+
Molecular Weight166.03 g/mol
Exact Mass165.00
IUPAC Name[(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium
SMILES[H]/N=C(Cl)/C(C)=C\C(=[NH2+])Cl
InChIInChI=1S/C5H6Cl2N2/c1-3(5(7)9)2-4(6)8/h2,8-9H,1H3/p+1/b3-2-,8-4?,9-5-
InChIKeyXXNRKHWMAJPLAI-JPNAPHMQSA-O
XLogP0.55
TPSA49.44 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium?
The IUPAC name of [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium (CID 170702472) is [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium.
What is the SMILES notation for [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium?
The canonical SMILES for [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium is [H]/N=C(Cl)/C(C)=C\C(=[NH2+])Cl.
What is the InChIKey of [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium?
The InChIKey is XXNRKHWMAJPLAI-JPNAPHMQSA-O. The full InChI is InChI=1S/C5H6Cl2N2/c1-3(5(7)9)2-4(6)8/h2,8-9H,1H3/p+1/b3-2-,8-4?,9-5-.
What are the key properties of [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium?
[(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium has a molecular weight of 166.03 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,4-dichloro-4-imino-3-methylbut-2-enylidene]azanium is sourced from PubChem (CID 170702472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).