ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride

C9H17ClN2 — CID 156800572

IUPACethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
SMILESC=C(C)C(=C)N/C(Cl)=N/C.CC
InChIInChI=1S/C7H11ClN2.C2H6/c1-5(2)6(3)10-7(8)9-4;1-2/h1,3H2,2,4H3,(H,9,10);1-2H3
InChIKeyVEAWSKXILITVIY-UHFFFAOYSA-N
MW188.70 g/mol
LogP2.92
Rot. Bonds2

About ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride

ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride (PubChem CID 156800572) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride.

Molecular Properties

Compound Nameethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
PubChem CID156800572
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Nameethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
SMILESC=C(C)C(=C)N/C(Cl)=N/C.CC
InChIInChI=1S/C7H11ClN2.C2H6/c1-5(2)6(3)10-7(8)9-4;1-2/h1,3H2,2,4H3,(H,9,10);1-2H3
InChIKeyVEAWSKXILITVIY-UHFFFAOYSA-N
XLogP2.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 144829310
N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 123355335
N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride
CID 139310317
N,N'-dimethylcarbamimidoyl chloride;hydrochloride
CID 14852963
N'-methyl-N-(methylamino)carbamimidoyl chloride
CID 155265227
2,3-dimethylbuta-1,3-diene;ethane
CID 156868132
methanamine;N'-methylethanimidamide;2-methylprop-1-ene
CID 142054622
3-methyliminobut-1-en-2-amine
CID 142085830
N'-(C,N-dimethylcarbonimidoyl)-2-methylprop-2-enimidamide
CID 130436154
tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate
CID 126637152
ethane;tris(2-methylprop-1-ene)
CID 144520420
N'-methyl-N-prop-1-en-2-ylpropanimidamide
CID 142586456

Frequently Asked Questions

What is the IUPAC name of ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride?
The IUPAC name of ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride (CID 156800572) is ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride.
What is the SMILES notation for ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride?
The canonical SMILES for ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride is C=C(C)C(=C)N/C(Cl)=N/C.CC.
What is the InChIKey of ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride?
The InChIKey is VEAWSKXILITVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2.C2H6/c1-5(2)6(3)10-7(8)9-4;1-2/h1,3H2,2,4H3,(H,9,10);1-2H3.
What are the key properties of ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride?
ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride has a molecular weight of 188.70 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride is sourced from PubChem (CID 156800572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).