(4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium

C5H11ClN3+ — CID 163855061

IUPAC(4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium
SMILES[H]/N=C(\N)C(Cl)=C(C)[NH2+]C
InChIInChI=1S/C5H10ClN3/c1-3(9-2)4(6)5(7)8/h9H,1-2H3,(H3,7,8)/p+1
InChIKeyOXPDDLYNUOIBJN-UHFFFAOYSA-O
MW148.62 g/mol
LogP-0.41
Rot. Bonds2

About (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium

(4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium (PubChem CID 163855061) has the molecular formula C5H11ClN3+ and a molecular weight of 148.62 g/mol. Its IUPAC name is (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium.

Molecular Properties

Compound Name(4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium
PubChem CID163855061
Molecular FormulaC5H11ClN3+
Molecular Weight148.62 g/mol
Exact Mass148.06
IUPAC Name(4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium
SMILES[H]/N=C(\N)C(Cl)=C(C)[NH2+]C
InChIInChI=1S/C5H10ClN3/c1-3(9-2)4(6)5(7)8/h9H,1-2H3,(H3,7,8)/p+1
InChIKeyOXPDDLYNUOIBJN-UHFFFAOYSA-O
XLogP-0.41
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.62
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium?
The IUPAC name of (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium (CID 163855061) is (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium.
What is the SMILES notation for (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium?
The canonical SMILES for (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium is [H]/N=C(\N)C(Cl)=C(C)[NH2+]C.
What is the InChIKey of (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium?
The InChIKey is OXPDDLYNUOIBJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10ClN3/c1-3(9-2)4(6)5(7)8/h9H,1-2H3,(H3,7,8)/p+1.
What are the key properties of (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium?
(4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium has a molecular weight of 148.62 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chloro-4-iminobut-2-en-2-yl)-methylazanium is sourced from PubChem (CID 163855061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).