N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride

C8H11Cl2N — CID 89208470

IUPACN-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride
SMILESC=C(Cl)/C(C)=C\N=C(/Cl)CC
InChIInChI=1S/C8H11Cl2N/c1-4-8(10)11-5-6(2)7(3)9/h5H,3-4H2,1-2H3/b6-5-,11-8-
InChIKeyISPBFRJWUCLBRL-VRULOHATSA-N
MW192.09 g/mol
LogP3.69
Rot. Bonds3

About N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride

N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride (PubChem CID 89208470) has the molecular formula C8H11Cl2N and a molecular weight of 192.09 g/mol. Its IUPAC name is N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride.

Molecular Properties

Compound NameN-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride
PubChem CID89208470
Molecular FormulaC8H11Cl2N
Molecular Weight192.09 g/mol
Exact Mass191.03
IUPAC NameN-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride
SMILESC=C(Cl)/C(C)=C\N=C(/Cl)CC
InChIInChI=1S/C8H11Cl2N/c1-4-8(10)11-5-6(2)7(3)9/h5H,3-4H2,1-2H3/b6-5-,11-8-
InChIKeyISPBFRJWUCLBRL-VRULOHATSA-N
XLogP3.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.09
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride?
The IUPAC name of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride (CID 89208470) is N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride.
What is the SMILES notation for N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride?
The canonical SMILES for N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride is C=C(Cl)/C(C)=C\N=C(/Cl)CC.
What is the InChIKey of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride?
The InChIKey is ISPBFRJWUCLBRL-VRULOHATSA-N. The full InChI is InChI=1S/C8H11Cl2N/c1-4-8(10)11-5-6(2)7(3)9/h5H,3-4H2,1-2H3/b6-5-,11-8-.
What are the key properties of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride?
N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride has a molecular weight of 192.09 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride is sourced from PubChem (CID 89208470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).