N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride

C8H13ClN2 — CID 168899667

IUPACN'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride
SMILESC=C(C)/C(=C/C)N/C(Cl)=N/C
InChIInChI=1S/C8H13ClN2/c1-5-7(6(2)3)11-8(9)10-4/h5H,2H2,1,3-4H3,(H,10,11)/b7-5-
InChIKeyUFBAKTYOTDKFLD-ALCCZGGFSA-N
MW172.66 g/mol
LogP2.28
Rot. Bonds2

About N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride

N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride (PubChem CID 168899667) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride
PubChem CID168899667
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC NameN'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride
SMILESC=C(C)/C(=C/C)N/C(Cl)=N/C
InChIInChI=1S/C8H13ClN2/c1-5-7(6(2)3)11-8(9)10-4/h5H,2H2,1,3-4H3,(H,10,11)/b7-5-
InChIKeyUFBAKTYOTDKFLD-ALCCZGGFSA-N
XLogP2.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.28
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-[(3Z)-4-fluoro-2-methylpenta-1,3-dien-3-yl]-N'-methylcarbamimidoyl chloride
CID 164904342
N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride
CID 123219620
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide
CID 123434689
N'-methyl-N-(3-methylidenehexa-1,4-dien-2-yl)methanimidamide
CID 123441819
2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
CID 123733809
N'-methyl-N-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]methanimidamide
CID 123963482
N-[(1Z,3E)-1-amino-2-methylhexa-1,3,5-trien-3-yl]-N'-methylmethanimidamide
CID 129288826
N'-methyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]methanimidamide
CID 142041082
4-methyl-6-methylidene-5-[(Z)-prop-1-enyl]-1H-pyrimidine
CID 142610554
ethane;N-[(3Z)-3-ethyl-5-methylhexa-1,3,5-trien-2-yl]-N'-methylmethanimidamide
CID 143256830
N-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]-N'-methylmethanimidamide;ethane
CID 143256854
2-methyl-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]guanidine
CID 144190799

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride?
The IUPAC name of N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride (CID 168899667) is N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride.
What is the SMILES notation for N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride?
The canonical SMILES for N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride is C=C(C)/C(=C/C)N/C(Cl)=N/C.
What is the InChIKey of N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride?
The InChIKey is UFBAKTYOTDKFLD-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-5-7(6(2)3)11-8(9)10-4/h5H,2H2,1,3-4H3,(H,10,11)/b7-5-.
What are the key properties of N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride?
N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride has a molecular weight of 172.66 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride is sourced from PubChem (CID 168899667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).