N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide

C6H12ClN3 — CID 139364532

IUPACN-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(C)=C(\Cl)NC
InChIInChI=1S/C6H12ClN3/c1-5(6(7)9-3)10-4-8-2/h4,9H,1-3H3,(H,8,10)/b6-5+
InChIKeyKFAYIUBEIZNONX-AATRIKPKSA-N
MW161.64 g/mol
LogP0.88
Rot. Bonds3

About N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide

N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide (PubChem CID 139364532) has the molecular formula C6H12ClN3 and a molecular weight of 161.64 g/mol. Its IUPAC name is N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide
PubChem CID139364532
Molecular FormulaC6H12ClN3
Molecular Weight161.64 g/mol
Exact Mass161.07
IUPAC NameN-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(C)=C(\Cl)NC
InChIInChI=1S/C6H12ClN3/c1-5(6(7)9-3)10-4-8-2/h4,9H,1-3H3,(H,8,10)/b6-5+
InChIKeyKFAYIUBEIZNONX-AATRIKPKSA-N
XLogP0.88
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.64
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide (CID 139364532) is N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide is C/N=C/N/C(C)=C(\Cl)NC.
What is the InChIKey of N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide?
The InChIKey is KFAYIUBEIZNONX-AATRIKPKSA-N. The full InChI is InChI=1S/C6H12ClN3/c1-5(6(7)9-3)10-4-8-2/h4,9H,1-3H3,(H,8,10)/b6-5+.
What are the key properties of N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide?
N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide has a molecular weight of 161.64 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-chloro-1-(methylamino)prop-1-en-2-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 139364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).